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Effect of external electric field upon lower alkanols.

INTODUCTION

There is a considerable experimental evidence for effect of External Electric Field (EEF) with the solid, liquid and gaseous matter. That interaction changes its macrostructure and electron distribution in particular molecular constituents. One of several examples of the influence of EEF upon the solid matter was recently described by Bao et al. (2006) who demonstrated how EEF changed microstructural transformation of carbon nanotubes into highly crystalline structures producing the electrostatic force on the carbon surface.

It is known that EEF changes viscosity of electrolytes and this phenomenon is known as electroviscosity (Winslow, 1949; Stangroom, 1983; Monkman, 1995; Stanway et al., 1996; Tam et al., 1997). Also liquid non-electrolytes react to EEF as found in case of 1,4-dioxane. EEF produced a temporary decrease in its viscosity called "the perestroika effect" (Mazurkiewicz & Tomasik, 1996). Electroviscosity can also be observed in suspensions (Wen et al., 2003). Effect of EEF upon gaseous molecules is experienced as so-called St Elmos fires (Wescott et al., 1996) and Kirlian photography (bioelectrophotography) and corona discharges (Goldman et al., 1985; Korotkov, 2007).

These effects imply that EEF can also influence chemical reactivity including physiological processes. Indeed, pulsed EEF stimulated of microorganisms for fermentative production of ethanol (Grosse et al., 1988; Nakanishi et al., 1988). Pulsed EEF appeared to be beneficial in several physiological processes as, for instance, in synthesis of ADNP in respiration inhibited submitochondrial particles (Tiessie et al., 1981) citric acid production by Aspergillus niger when an exposure to pulsed electric field increased oxygen consumption of that microorganism (Fiedurek, 1999), and switching of the elevated enzymatic reactions in micelles (Harada & Kataoka, 2003). The effect of EEF influenced also the plant growth under microgravity conditions (Nechitailo & Gordeev, 2001).

The effect of EEF evokes interest in the context of so called aura and biofield surrounding living organisms. As in such cases the much lower energy of EEF is involved as in case of normally observed corona discharges there are problems with visualization, recording and quantification of biofield and aura. Additionally the role of physiological processes in the organisms and awareness in case of humans should be taken into account (Korotkov, 2007). Thus far experiments do not provide any reliable information on the effect of EEF upon particular molecules. Our former papers described computer simulated structures polarizabilities of bonds and atoms as well as dipole moments of simple gaseous molecules (Mazurkiewicz & Tomasik, 2010) and molecules of selected monosaccharides (MAzurkiewicz & Tomasik, 2012) subjected to the action of EEF. In this paper results of similar approach to the structure dipole moments and polarizabilities of lower alkanols placed in EEF are presented. These results can shed a light upon possible controlling metabolism of ethanol in human organism in EEF, and rationalize, for instance, combustion of alcohols as fuels.

COMPUTATIONS

Applying the Monte Carlo method (Brzozowski et al., 2002) molecules of methanol, ethanol and 1-butanol were brought to temperature of 300 K and with influence of electric field of 0.01 a.u. (1 a.u. = 1.49x[10.sup.-10] J = 931 MeV) and electronic spectra were simulated with HyperChem 8.0 involving ZINDO/S semiempirical method.

HyperChem 8.0 software was used together with the AM1 method for optimization of the conformation of the molecules of alkanols under study. Then polarizability, charge distribution, potential and dipole moment for molecules placed in the external electric field of 0.000, 0.001, 0.01 and 0.05 a.u. were calculated. For the computations of the polarizability the field of [10.sup.-10] a.u. has to be adapted as the no field condition. In the computations of polarizability, every molecule was oriented against the external electric field in an identical manner

Figure 1 presents numbering of the atoms applied in the computations and their orientation in the Cartesian system. The molecule is situated along the x-axis. The y-and z-axes are perpendicular in plane and perpendicular to plane containing this structure, respectively.

[FIGURE 1 OMITTED]

REULTS AND DISCUSSION

The spectral transitions of alkanols computed in the rage from 2.82 to 250 nm are given in Table 1. In the spectra only one active transition could be seen in the region above 200 nm. One could also see that particular alcohols differently reacted to the electric field applied. Total energy of the methanol and ethanol molecules turned slightly more negative in the electric field whereas that energy found for 1-butanol more significantly turned oppositely, that is, to less negative. The application of external electric field resulted in vanishing some transitions and some new transitions, mainly in the region of 65-75 nm appeared. In the consequence the spectrum of methanol became richer totally by one transitions whereas in the spectrum of ethanol in the electric field two transitions ceased. In the electric field, the spectrum of 1-butanol became richer by 20 transitions. In all spectra the electric field produced bathochromic shift of the bands. This effect fairly prominent in the longwavelength region of the spectra gradually became less significant in moving towards shorter wavelength region. Intensities of the transitions changed chimerically but mostly they decreased.

Situating alkanols in external electric field induced a field strength dependent reorientation of the molecules as shown in Figure 2.

[FIGURE 2 OMITTED]

Molecule of methanol behaved passively in the external field and did not change its original position as the strength of the field increased even to 0.05 a.u. The 0.001 a.u., field rotated the molecule of ethanol by 180[degrees] around the ordinate y axis but the field of 0.01 a.u. additionally rotated that molecule by 180[degrees] around the coordinate x-axis and that position remained unchanged in the 0.05 a.u. field. The molecule of 1-propanol was inert at 0.001 a.u. field and just at the 0.01 a.u. field rotated by 180[degrees] around both x- and y-axes. It remained stable in the resulting position at the 0.05 a.u. field. The similar rotation around both axes performed molecule of 1-butanol already in the 0.001 a.u. field and then did not change its orientation as the strength of field increased to 0.05 a.u.

Application of the external induced polarizability of the molecules and the electron density redistribution at particular atoms as shown in Table 2.

Computations performed indicated that in every alcohol the negative charges were invariantly localized at oxygen and carbon atoms. The charge at the oxygen atom always prevailed over these at the carbon atoms. The increase in the strength of the electric field always resulted in a concentration of the negative charge at the oxygen, C1 and C3 atoms. A decrease of that charge at C2 and C4 atoms could be simultaneously noted. Among the hydrogen atoms always that of the OH group (H1) carried the lowest electron density. Except the ethanol molecule at the 0.01 a.u. field the increase in the strength of electric field provided increase in the positive charge at that atom, that is, the increase in the strength of the electric field applied increased the acidity of the alkanols. The charge density at remaining hydrogen atoms behaved more chimerically. Mostly it turned more positive with the increase of the field strength producing more remarkable polarization of the C-H bonds. Reversed trend could be noted for the H4 atom in the methanol molecule at the 0.05 a.u. field. The charge density at this atom decreased and reached a slightly negative value. It could suggest that under such circumstances combustion of methanol could be facilitated as the first step of that process, i. e. the free radical insertion of the oxygen molecule is favored by increasing localization of the electrons at this reaction place (Figure 3).

[FIGURE 3 OMITTED]

Similarly, the negative charge was found at H2 and H3 atoms in the ethanol molecule placed in the 0.01 a.u. field and H5 and H6 atoms of that molecules in the 0.05 a.u. field. The latter field could generate negative charge also at the H4 and H5 atoms of 1-propanol and all H4, H5, H9 and H10 atoms of the 1-butanol molecules.

Polarizability is a tensor with nine values related to three axes of the Cartesian system. They compose the average values reported in Table 3. The total polarizability is a sum of polarizability of electrons, atoms and dipoles, the latter resulting in eventual reorientation of the molecules along the applied field. The latter is available from the computations.

In methanol polarizability regularly decreased with an increase in the strength of the field and in 1-butanol it regularly increased under such circumstances. In ethanol it initially increased, then slightly decreased in the 0.01 a.u. field in order to raise again at the 0.05 a.u. field. The polarizability of 1-propanol initially decreased in order to considerably increase at the 0.05 a.u. field (Table 3).

Table 4 collects changes of the energy of molecules with the strength of the field applied and accompanying changes of dipole moments. Based on energies given in that table one can see that increasing strength of the field made particular molecules more stable.

Total dipole moment (DM) for particular alkanols increased with the strength of the field applied. There was particularly sharp increase in DM at 0.05 a.u. field. One could also see that application even of the weakest field almost completely immobilized the molecules of alkanols along the x coordinate axis as seen on inspection of DM values along all three axes of the Cartesian system. Thus, external electric field affects charge distribution to the extent depending on the strength of the field applied and, therefore, in such manner the reactivity of the molecule to ionic and free radical reactions can be controlled. Performed computations showed that except particular cases occurring at the extremely strong 0.05 a.u. electric field the external electric field does not promote combustion of alkanols. Metabolism of ethanol in the human organism involves enzymatic oxidation (see, for instance Crabb et al., 1987; Ambroziak & Pietruszko, 1993). Because the effect of the external electric field upon oxidizes metabolizing alcohol in the organism remains unknown nothing can be said about the role of exposure of the organism to such field in the metabolism of alcohol. An interesting hypothesis in this respect (Berry et al., 1993) should be, however, mentioned. It is presented based on the observation of the electrochemical regulation of metabolism.

CONCLUSIONS

External electric field of the strength of up to 0.01 a.u. induces only slight changes in the charge distribution at particular atoms of alkanols, polarizability of the molecules, their energy and dipole moments, however, it can have an influence upon their combustion and in case of ethanol also on its metabolism.

DOI: 10.3968/j.ans.1715787020120504.2019

REFERENCES

[1] Ambroziak, W., & Pietruszko, R. (1993). Metabolic Role of Aldehyde Dehydrogenase. Advances in Experimental Medicine and Biology, 328, 5-15.

[2] BAO, Q., ZHANG, H., & PAN, C. (2006). Electricfield-induced Microstructural Transformation of Carbon Nanotubes. Applied Physics Letters, 89, 063124-062128.

[3] Berry, M. N., Grivel. A. R., & Phillips, J. W. (1993). Hypothesis: The Electrochemical Regulation of Metabolism. Pure and Applied Chemistry, 65, 1957-1962.

[4] Brzozowski, K., Lcgowska, A., Rodziewicz-Motowidlo, S., Liwo, S., & Rolka, K. (2002). The Study of Conformational Equilibrium of [Glu-Trp-Gly-Leu-Met], a NK-2 Tachykinin Antagonist. Polish Jouranl of Chemistry, 76, 807-814.

[5] Crabb, D. W., Bosron, W. F., & Li, T. K. (1987). Ethanol Metabolism. Pharmacology and Therapeutics, 34, 59-73.

[6] Fiedurek, J. (1999). Influence of Pulsed Electric Field on the Spores and Oxygen Consumption of Aspergillus Niger and Its Citric Acid Production. Acta Biotechnologica, 19, 179186.

[7] Goldman, M., Goldman, A., & Sigmond, R. S. (1985). The Corona Discharge, Its Properties and Specific Uses. Pure and Applied Chemistry, 57, 1353-1362.

[8] Grosse, H. H., Bauer, E., & Berg, H. (1988). Electrostimulation During Fermentation. Bioelectrochemistry and Bioenergetics, 20, 279-285.

[9] Harada, A., & Kataoka, K. (2003). Switching by Pulse Electric Field of the Elevated Enzymatic Reaction in the Core of Polyion Complex Micelles. Journal of the American Chemical Society, 125, 15306-15307.

[10] Korotkov, K. G. (2007J. Principles of Analysis in GDV Bioelectrophotography (in Russian). Skt. Petersburg: Renome.

[11] Mazurkiewicz, J., & Tomasik, P. (1996). Perestroika Effect: A Novel Example of Electroviscosity. Bulletin of the Chemical Society of Belgium, 105, 173-180.

[12] Mazurkiewicz, J., & Tomasik, P. (2010). Contribution to Understanding of Weak Electrical Phenomena. Natural Sciences, 2, 1195-1202.

[13] Mazurkiewicz, J., & Tomasik, P. (2012). Effect of External Electric Field upon Charge Distribution, Energy and Dipole Moment of Selected Monosaccharide Molecules. Natural Sciences, 4, 278-285.

[14] Monkman, G. J. (1995). The Electrorheological Effect Under Compressive Stress. Journal of Physics D, 28, 588595.

[15] Nakanishi, K., Tokuda, H., Soga, T., Yoshinaga, T., & Takeda, M. (1988). Effect of Electric Current on Growth and Alkohol Production by Yeast Cells. Journal of Fermentation and Bioengeneering, 85, 250-253.

[16] Nechitailo, G., & Gordeev, A. (2001). Effect of Artificial Electric Fields on Plants Grown Under Microgravity Conditions. Advances in Space Research, 28, 629-631.

[17] Stangroom, J. E. (1983). Electrorheological Fluids. Physics in Technology, 14, 290-297.

[18] Stanway, R., Sproston, J. L., & El-Wahed, A. K. (1996). Applications of Electro-rheological Fluids in Vibration Control: A Survey. Smart Materials and Structures, 5, 464-482.

[19] Tam, W. Y., YI, G. H., WEN, W., MA, H., & SHENG, P. (1997). New Electrorheological Fluid: Theory and Experiment. Physical Review Letters, 78, 2987-2990.

[20] Tiessie, J., Knox, B. E., Tsong, T. Y., & Wehrle, J. (1981). Synthesis of Adenosine Triphosphate in Respirationinhibited Submitochondrial Particles Induced by Microsecond Electric Pulses. Proceedings of the National Acadademy of Sciences USA, 78, 7473-7477.

[21] WEN, W., HUANG, X., YANG, S., LU, K., & SHENG, P. (2003). The Giant Electrorheological Effect in Suspensions of Monoparticles. Nature Materials, 2, 727-730.

[22] Wescott, E. M., Sentman, D. D., Heavner, M. J., Halliman, F. J., Hampton, D. L., & Osborne, D. L. (1996). The Optical Spectrum of Aircraft St. Elmo's Fire. Geophysical Research Letters, 23, 3687-3690.

[23] Winslow, W. M. (1949). Induced Filtration of Suspensions. Journal of Applied Physics, 20, 1137-1141.

Jozef Mazurkiewicz [a]; Piotr Tomasik [b],*

[a] Departament of Chemistry and Physics, University of Agriculture, Mickiewicz Ave., 21, 30149 Cracow, Poland.

[b] Cracow College of the Health Promotion, Krowoderska Street 73, 31159 Cracow, Poland.

* Corresponding author.

Received 7 September 2012; accepted 23 November 2012

Jozef Mazurkiewicz, Piotr Tomasik (2012). Effect of External Electric Field upon Lower Alkanols. Advances in Natural Science, 5 (4), 28-35. Available from: http://www.cscanada.net/index.php/ans/article/ view/j.ans.1715787020120504.2019 DOI: http://dx.doi.org/10.3968/ j.ans.1715787020120504.2019
Table 1
Simulated Electronic Spectra of Molecules of Methanol, Ethanol and
1-Butanol Without Exposure and with Exposure to External Electric
Field (a)

                               Transition energy (E) [nm]
                                and its characteristics

Molecule and                          Without
total number of                    electric field
transitions

                                                HOMO[right arrow]LUMO
                     E            f (b)         and total energy [a.u.]

                   237.03       0.0028             1[right arrow]5
                   134.10       0.0032             1[right arrow]8
                   122.80       0.0017             1[right arrow]9
Methanol 91        116.12       0.0002             1[right arrow]10
                   105.05       0.0006             1[right arrow]13
                   102.26       0.0012             1[right arrow]15
                    99.88       0.0031             1[right arrow]17
                    92.01       0.0006             1[right arrow]20
                    84.86       0.0011             1[right arrow]22
                    82.69       0.0018             1[right arrow]23
                    79.75       0.0209             1[right arrow]25
                    78.49       0.0050             1[right arrow]27
                    77.13       0.0004             1[right arrow]29
                    76.02       0.0001             1[right arrow]30
                    74.81       0.0077             1[right arrow]33
                    68.72       0.1390             1[right arrow]39
                    67.41       0.0006             1[right arrow]40
                    66.54       0.0256             1[right arrow]43
                    64.99       0.0003             1[right arrow]45
                    64.54       0.0019             1[right arrow]47
                    62.62       0.0051             1[right arrow]49
Methanol            60.52       0.0022             1[right arrow]51
91                  57.65       0.0001             1[right arrow]53
                    57.62       0.0005             1[right arrow]54
                    56.81       0.0007             1[right arrow]55
                    54.49       0.0010             1[right arrow]58
                    50.20       0.0007             1[right arrow]62
                    41.58       0.0007             1[right arrow]65
                    39.18       0.0001             1[right arrow]70
                     5.60       0.0002             1[right arrow]72
                     5.57       0.0002             1[right arrow]76
                     5.38       0.0021             1[right arrow]80
                     2.84       0.0654             1[right arrow]82
                     2.82       0.0003             1[right arrow]84
                                                     -98.883514877

                   236.01       0.0028             1[right arrow]5
                   134.50       0.0030             1[right arrow]8
                   125.02       0.0015             1[right arrow]9
                   118.59       0.0001             1[right arrow]10
                   117.62       0.0005             1[right arrow]11
                   108.31       0.0012             1[right arrow]15
                   106.70       0.0003             1[right arrow]16
                   104.25       0.0003             1[right arrow]18
                   100.48       0.0025             1[right arrow]20
                    94.49       0.0023             1[right arrow]23
                    86.07       0.0009             1[right arrow]25
                    85.78       0.0009             1[right arrow]26
                    85.52       0.0011             1[right arrow]28
                    81.75       0.0038             1[right arrow]33
                    81.25       0.0023             1[right arrow]35
                    81.04       0.0067             1[right arrow]36
                    80.31       0.0092             1[right arrow]37
                    79.89       0.0020             1[right arrow]38
                    78.54       0.0099             1[right arrow]41
Ethanol             77.62       0.0003             1[right arrow]43
208                 76.20       0.0001             1[right arrow]45
                    75.22       0.0002             1[right arrow]47
                    74.72       0.0005             1[right arrow]48
                    74.14       0.0004             1[right arrow]50
                    73.60       0.0005             1[right arrow]53
                    73.26       0.0006             1[right arrow]55
                    72.22       0.0012             1[right arrow]57
                    69.86       0.1161             1[right arrow]63
                    68.53       0.0373             1[right arrow]64
                    68.14       0.0320             1[right arrow]67
                    66.68       0.0004             1[right arrow]72
                    66.39       0.0020             1[right arrow]73
                    65.71       0.0002             1[right arrow]75
                    65.04       0.0001             1[right arrow]78
                    64.39       0.0041             1[right arrow]79
                    63.63       0.0023             1[right arrow]83
                    62.32       0.0019             1[right arrow]84
                    61.55       0.0061             1[right arrow]86
                    61.07       0.0126             1[right arrow]88
                    60.05       0.0013             1[right arrow]90

                    59.71       0.0003            1[right arrow]91
                    58.65       0.0002            1[right arrow]93
                    58.02       0.0005            1[right arrow]96
                    57.98       0.0006            1[right arrow]97
                    57.57       0.0013            1[right arrow]100
                    57.08       0.0001            1[right arrow]104
                    56.88       0.0002            1[right arrow]105
                    56.69       0.0001            1[right arrow]107
                    55.86       0.0011            1[right arrow]114
                    55.15       0.0003            1[right arrow]115
Ethanol             54.89       0.0005            1[right arrow]118
208                 53.51       0.0001            1[right arrow]124
                    51.87       0.0006            1[right arrow]130
                    41.83       0.0007            1[right arrow]149
                    39.71       0.0001            1[right arrow]154
                     5.61       0.0001            1[right arrow]162
                     5.60       0.0002            1[right arrow]163
                     5.57       0.0002            1[right arrow]169
                     5.38       0.0021            1[right arrow]178
                     2.84       0.0653            1[right arrow]194
                     2.82       0.0003            1[right arrow]196
                                                    -131.668628141

                   235.55       0.0028            1[right arrow]5
                   134.40       0.0031            1[right arrow]8
                   125.10       0.0011            1[right arrow]9
                   122.97       0.0004            1[right arrow]10
                   117.56       0.0006            1[right arrow]11
                   108.97       0.0006            1[right arrow]16
                   107.35       0.0003            1[right arrow]18
                   100.45       0.0026            1[right arrow]26
                    94.28       0.0032            1[right arrow]29
                    86.25       0.0013            1[right arrow]36
                    86.17       0.0010            1[right arrow]37
                    85.82       0.0010            1[right arrow]38
                    83.20       0.0009            1[right arrow]40
                    82.07       0.0001            1[right arrow]43
                    81.42       0.0005            1[right arrow]44
                    80.70       0.0146            1[right arrow]45
                    79.74       0.0008            1[right arrow]48
                    79.73       0.0026            1[right arrow]49
                    79.50       0.0001            1[right arrow]50
                    79.41       0.0013            1[right arrow]51
                    79.19       0.0057            1[right arrow]53
1-Butanol 588       78.49       0.0012            1[right arrow]54
                    78.12       0.0022            1[right arrow]59
                    78.03       0.0002            1[right arrow]61
                    77.99       0.0003            1[right arrow]62
                    77.28       0.0001            1[right arrow]65
                    75.18       0.0005            1[right arrow]74
                    75.08       0.0005            1[right arrow]75
                    74.56       0.0001            1[right arrow]78
                    74.32       0.0004            1[right arrow]79
                    73.96       0.0002            1[right arrow]82
                    73.59       0.0004            1[right arrow]85
                    72.94       0.0001            1[right arrow]91
                    72.50       0.0005            1[right arrow]93
                    72.41       0.0001            1[right arrow]96
                    71.99       0.0001            1[right arrow]99
                    70.68       0.0001            1[right arrow]106
                    70.30       0.0906            1[right arrow]109
                    68.71       0.0367            1[right arrow]115
                    68.62       0.0464            1[right arrow]116
                    67.70       0.0008            1[right arrow]122
                    67.65       0.0006            1[right arrow]123
                    65.93       0.0006            1[right arrow]131
                    65.55       0.0001            1[right arrow]133
                    64.44       0.0021            1[right arrow]136
                    63.83       0.0220            1[right arrow]138
                    63.39       0.0064            1[right arrow]139
                    63.04       0.0033            1[right arrow]142
                    62.12       0.0001            1[right arrow]149
                    61.39       0.0016            1[right arrow]150
                    61.05       0.0001            1[right arrow]153
                    60.93       0.0001            1[right arrow]154
                    60.71       0.0006            1[right arrow]156
                    60.50       0.0015            1[right arrow]157
                    60.34       0.0004            1[right arrow]158
                    60.03       0.0003            1[right arrow]164
                    59.85       0.0001            1[right arrow]165
                    59.78       0.0001            1[right arrow]166
                    59.63       0.0002            1[right arrow]170
                    59.54       0.0004            1[right arrow]172
                    59.49       0.0003            1[right arrow]173
                    59.19       0.0001            1[right arrow]176
                    58.88       0.0003            1[right arrow]181
                    58.75       0.0003            1[right arrow]186
                    58.62       0.0001            1[right arrow]189
                    58.60       0.0002            1[right arrow]190
                    58.44       0.0002            1[right arrow]195
                    58.43       0.0001            1[right arrow]196
                    57.95       0.0002            1[right arrow]204
                    57.42       0.0001            1[right arrow]213
                    57.40       0.0004            1[right arrow]214
                    57.18       0.0001            1[right arrow]218
                    57.15       0.0001            1[right arrow]219
                    56.89       0.0003            1[right arrow]227
                    56.35       0.0003            1[right arrow]237
                    56.28       0.0002            1[right arrow]239
                    55.76       0.0001            1[right arrow]243
                    55.19       0.0001            1[right arrow]251
1-Butanol 588       55.04       0.0001            1[right arrow]254
                    54.45       0.0001            1[right arrow]261
                    54.26       0.0001            1[right arrow]265
                    52.97       0.0001            1[right arrow]285
                    52.89       0.0001            1[right arrow]287
                    52.76       0.0001            1[right arrow]292
                    51.42       0.0001            1[right arrow]312
                    49.47       0.0003            1[right arrow]325
                    41.83       0.0006            1[right arrow]406
                    39.66       0.0001            1[right arrow]426
                     5.60       0.0002            1[right arrow]451
                     5.57       0.0001            1[right arrow]463
                     5.38       0.0021            1[right arrow]482
                     2.84       0.0654            1[right arrow]562
                     2.82       0.0003            1[right arrow]564
                                                    -197.238574662

                               Transition energy (E) [nm]
                               and its characteristics

Molecule and                           With
total number of                   electric field
transitions

                                                HOMO[right arrow]LUMO
                     E            f (b)         and total energy [a.u.]

                   254.42       0.0023            1[right arrow]5
                   135.27       0.0054            1[right arrow]9
                   126.74       0.0003            1[right arrow]10
Methanol 91        109.85       0.0002            1[right arrow]14
                   108.91       0.0016            1[right arrow]15
                   105.33       0.0051            1[right arrow]17
                    98.53       0.0004            1[right arrow]20
                    92.06       0.0003            1[right arrow]22
                    87.63       0.0014            1[right arrow]23
                    82.09       0.0012            1[right arrow]26
                    81.00       0.0208            1[right arrow]27
                    79.84       0.0001            1[right arrow]28
                    79.33       0.0023            1[right arrow]29
                    78.31       0.0060            1[right arrow]32
                    76.65       0.0110            1[right arrow]34
                    69.12       0.0004            1[right arrow]40
                    68.99       0.1353            1[right arrow]41
                    68.29       0.0010            1[right arrow]42
                    67.33       0.0427            1[right arrow]45
                    66.07       0.0247            1[right arrow]47
                    64.89       0.0077            1[right arrow]49
Methanol            61.34       0.0032            1[right arrow]52
91                  59.81       0.0001            1[right arrow]53
                    58.69       0.0012            1[right arrow]54
                    58.64       0.0001            1[right arrow]55
                    55.28       0.0018            1[right arrow]59
                    49.99       0.0004            1[right arrow]62
                    43.21       0.0009            1[right arrow]65
                    40.11       0.0001            1[right arrow]70
                     5.61       0.0001            1[right arrow]72
                     5.61       0.0002            1[right arrow]73
                     5.58       0.0005            1[right arrow]76
                     5.38       0.0025            1[right arrow]80
                     2.84       0.0641            1[right arrow]82
                     2.82       0.0004            1[right arrow]84
                                                   -98.887900084

                   252.84       0.0021            1[right arrow]5
                   143.70       0.0002            1[right arrow]7
                   138.43       0.0046            1[right arrow]9
                   132.22       0.0006            1[right arrow]10
                   128.12       0.0001            1[right arrow]11
                   119.18       0.0001            1[right arrow]13
                   116.14       0.0012            1[right arrow]15
                   111.89       0.0001            1[right arrow]17
                   106.63       0.0039            1[right arrow]20
                   103.56       0.0019            1[right arrow]23
                    94.48       0.0002            1[right arrow]25
                    91.15       0.0009            1[right arrow]26
                    89.98       0.0060            1[right arrow]27
                    88.36       0.0012            1[right arrow]31
                    86.94       0.0006            1[right arrow]35
                    85.64       0.0013            1[right arrow]36
                    85.23       0.0008            1[right arrow]37
                    83.14       0.0053            1[right arrow]40
                    82.19       0.0009            1[right arrow]41
Ethanol             81.55       0.0181            1[right arrow]43
208                 80.34       0.0049            1[right arrow]46
                    79.42       0.0025            1[right arrow]47
                    78.41       0.0022            1[right arrow]48
                    78.40       0.0001            1[right arrow]49
                    76.31       0.0014            1[right arrow]54
                    75.87       0.0011            1[right arrow]56
                    75.02       0.0001            1[right arrow]58
                    71.16       0.0009            1[right arrow]63
                    70.91       0.0755            1[right arrow]64
                    70.71       0.0289            1[right arrow]66
                    69.62       0.0405            1[right arrow]70
                    69.29       0.0251            1[right arrow]72
                    68.78       0.0104            1[right arrow]74
                    68.12       0.0048            1[right arrow]77
                    67.20       0.0129            1[right arrow]82
                    64.23       0.0025            1[right arrow]85
                    63.10       0.0002            1[right arrow]86
                    62.52       0.0056            1[right arrow]87
                    62.29       0.0003            1[right arrow]89
                    61.88       0.0001            1[right arrow]90
                    61.56       0.0138            1[right arrow]92
                    61.37       0.0005            1[right arrow]94
                    60.56       0.0005            1[right arrow]96
                    60.31       0.0002            1[right arrow]99
                    60.10       0.0004            1[right arrow]100
                    59.81       0.0003            1[right arrow]102
                    57.54       0.0027            1[right arrow]115
                    56.60       0.0009            1[right arrow]116
                    56.41       0.0006            1[right arrow]119
                    55.18       0.0001            1[right arrow]125
Ethanol             54.57       0.0002            1[right arrow]127
208                 52.50       0.0005            1[right arrow]131
                    43.84       0.0009            1[right arrow]149
                    41.17       0.0001            1[right arrow]153
                     5.62       0.0002            1[right arrow]163
                     5.59       0.0004            1[right arrow]170
                     5.39       0.0028            1[right arrow]178
                     2.84       0.0639            1[right arrow]194
                     2.82       0.0004            1[right arrow]196
                                                    -131.672971257

                   273.08       0.0007            1[right arrow]5
                   192.83       0.0002            1[right arrow]6
                   178.91       0.0010            1[right arrow]8
                   174.85       0.0001            1[right arrow]10
                   154.94       0.0007            1[right arrow]15
                   151.64       0.0043            1[right arrow]16
                   150.04       0.0001            1[right arrow]17
                   138.51       0.0001            1[right arrow]21
                   128.67       0.0035            1[right arrow]23
                   121.96       0.0007            1[right arrow]25
                   117.31       0.0025            1[right arrow]27
                   116.22       0.0033            1[right arrow]28
                   108.67       0.0012            1[right arrow]32
                   108.29       0.0001            1[right arrow]34
                   107.38       0.0001            1[right arrow]37
                   101.92       0.0013            1[right arrow]44
                   101.16       0.0002            1[right arrow]47
                   100.89       0.0033            1[right arrow]50
                   100.38       0.0015            1[right arrow]52
                    99.82       0.0004            1[right arrow]53
                    95.39       0.0001            1[right arrow]65
1-Butanol 588       95.21       0.0006            1[right arrow]67
                    94.94       0.0003            1[right arrow]68
                    93.14       0.0001            1[right arrow]77
                    92.22       0.0013            1[right arrow]81
                    91.54       0.0001            1[right arrow]83
                    91.02       0.0006            1[right arrow]86
                    90.06       0.0002            1[right arrow]93
                    89.83       0.0345            1[right arrow]95
                    88.59       0.0008            1[right arrow]99
                    88.50       0.0022            1[right arrow]100
                    87.80       0.0041            1[right arrow]102
                    86.74       0.0008            1[right arrow]104
                    86.24       0.0011            1[right arrow]107
                    85.03       0.0005            1[right arrow]111
                    84.77       0.0002            1[right arrow]114
                    81.94       0.0001            1[right arrow]122
                    81.21       0.0003            1[right arrow]124
                    80.78       0.0001            1[right arrow]127
                    80.18       0.0001            1[right arrow]130
                    79.93       0.0001            1[right arrow]132
                    79.04       0.0439            1[right arrow]135
                    78.59       0.0026            1[right arrow]137
                    78.28       0.0020            1[right arrow]138
                    78.24       0.0003            1[right arrow]139

                    78.12       0.0012            1[right arrow]141
                    77.96       0.0018            1[right arrow]143
                    77.67       0.0003            1[right arrow]146
                    77.07       0.0210            1[right arrow]149
                    76.34       0.0001            1[right arrow]150
                    76.20       0.0001            1[right arrow]152
                    76.19       0.0764            1[right arrow]153
                    76.06       0.0218            1[right arrow]154
                    75.71       0.0002            1[right arrow]156
                    74.86       0.0007            1[right arrow]162
                    74.50       0.0143            1[right arrow]163
                    74.16       0.0002            1[right arrow]164
                    74.00       0.0002            1[right arrow]166
                    73.78       0.0047            1[right arrow]167
                    73.53       0.0005            1[right arrow]170
                    73.17       0.0011            1[right arrow]173
                    72.94       0.0001            1[right arrow]174
                    72.65       0.0003            1[right arrow]178
                    72.51       0.0006            1[right arrow]181
                    72.35       0.0001            1[right arrow]182
                    71.93       0.0001            1[right arrow]187
                    71.64       0.0001            1[right arrow]192
                    71.40       0.0003            1[right arrow]195
                    70.99       0.0002            1[right arrow]199
                    70.61       0.0011            1[right arrow]205
                    70.37       0.0002            1[right arrow]209
                    69.75       0.0001            1[right arrow]215
                    69.68       0.0008            1[right arrow]216
                    69.54       0.0018            1[right arrow]217
                    69.38       0.0001            1[right arrow]220
                    69.32       0.0021            1[right arrow]221
                    69.11       0.0037            1[right arrow]224
                    68.99       0.0017            1[right arrow]227
1-Butanol 588       68.49       0.0002            1[right arrow]232
                    68.46       0.0051            1[right arrow]234
                    68.06       0.0121            1[right arrow]239
                    67.82       0.0009            1[right arrow]241
                    67.53       0.0001            1[right arrow]243
                    67.40       0.0009            1[right arrow]245
                    66.62       0.0002            1[right arrow]252
                    66.31       0.0002            1[right arrow]254
                    65.14       0.0032            1[right arrow]266
                    64.33       0.0002            1[right arrow]271
                    63.96       0.0002            1[right arrow]275
                    63.75       0.0006            1[right arrow]279
                    63.15       0.0021            1[right arrow]282
                    62.66       0.0001            1[right arrow]287
                    62.57       0.0002            1[right arrow]289
                    62.48       0.0001            1[right arrow]291
                    62.20       0.0001            1[right arrow]293
                    61.85       0.0001            1[right arrow]299
                    61.75       0.0009            1[right arrow]301
                    61.46       0.0009            1[right arrow]303
                    60.79       0.0004            1[right arrow]311
                    60.34       0.0002            1[right arrow]316
                    58.46       0.0002            1[right arrow]331
                    58.22       0.0015            1[right arrow]333
                    57.73       0.0001            1[right arrow]334
                    56.72       0.0001            1[right arrow]340
                    56.01       0.0001            1[right arrow]354
                    53.97       0.0005            1[right arrow]368
                    47.76       0.0011            1[right arrow]409
                    44.11       0.0001            1[right arrow]427
                     5.67       0.0003            1[right arrow]456
                     5.63       0.0007            1[right arrow]479
                     5.44       0.0045            1[right arrow]482
                     2.84       0.0614            1[right arrow]562
                     2.82       0.0004            1[right arrow]564
                                                    -197.066354923

Note: (a) Only transitions of f > 0.0000 are quoted.

(b) The oscillator strength.

Table 2
Electric Field Induced Charge Distribution on the Atoms of Alkanols

Alkanol   Field     Charge distribution
          stre-     at particular atoms (a)
          ngth
          [a.u.]

                     O     C1     C2     C3     C4     H1    H2

          0.000   -.326  -.073                       .195  .053
Methanol  0.001   -.330  -.074                       .196  .056
          0.01    -.363  -.077                       .250  .078
          0.05    -.508  -.091                       .341  .178
          0.000   -.330  -.019  -.215                .197  .058
Ethanol   0.001   -.333  -.020  -.215                .197  .060
          0.01    -.364  -.027  -.211                .143  -.025
          0.05    -.505  -.063  -.190                .232  .191
          0.000   -.330  -.019  -.164  -.212         .197  .059
Propanol  0.001   -.333  -.020  -.163  -.212         .198  .061
          0.01    -.364  -.027  -.154  -.220         .204  .085
          0.05    -.503  -.065  -.093  -.267         .226  .184
          0.000   -.329  -.158  -.163  -.019  -.329  .197  .059
Butanol   0.001   -.333  -.020  -.162  -.159  -.209  .198  .061
          0.01    -.363  -.027  -.154  -.169  -.205  .203  .084
          0.05    -.502  -.064  -.099  -.219  -.102  .218  .179

Alkanol   Field                Charge distribution at
          stre-                     particular atoms (a)
          ngth
          [a.u.]   H3     H4     H5     H6    H7    H8    H9     H10

          0.000   .053   .098
Methanol  0.001   .056   .096
          0.01    .078   .078
          0.05    .178   -.006
          0.000   .058   .087   .087   .077
Ethanol   0.001   .060   .085   .085   .080
          0.01    -.025  .054   .064   .101
          0.05    .190   .211   -.033  .033
          0.000   .059   .094   .094   .078  .072  .072
Propanol  0.001   .061   .091   .091   .076  .075  .075
          0.01    .085   .067   .067   .096  .096  .065
          0.05    .184   -.052  -.052  .201  .201  .036
          0.000   .059   .095   .095   .077  .077  .074  .074   .073
Butanol   0.001   .061   .092   .092   .080  .080  .075  .072   .072
          0.01    .084   .069   .069   .103  .103  .098  .052   .052
          0.05    .179   -.042  -.043  .209  .209  .223  -.033  -.033

Note:(a) In the methanol ethanol and 1-propanol molecules H4, H5
and H8 atoms take positions of C2, C3 and C4, respectively.

Table 3
Average Field Strength Dependent Polarizability of
Alkanols

                    Polarizability at a.u.

Alkanol       0.0        0.001         0.01     0.05

Methanol     12.57       12.29        12.12    11.63
Ethanol      20.40       20.53        20.38    20.62
1-Propanol   28.79       28.60        28.50    30.11
1-Butanol    36.55       36.66        37.57    40.77

Table 4
Energy and Dipole Moments of Alkanols Oriented Along X, Y
and Z Axes of the Cartesian System

Alkanol             Field           Energy
                   strength         [kcal/
                    [a.u.]           mole]

                    0.000           -495.95
Methanol            0.001           -496.36
                     0.01           -500.35
                     0.05           -525.88

                    0.000           -776.72
Ethanol             0.001           -776.87
                     0.01           -781.20
                     0.05           -812.63

                    0.000          -1058.73
1-Propanol          0.001          -1059.11
                     0.01          -1063.42
                     0.05          -1100.80

                    0.000          -1340.65
1-Butanol           0.001          -1341.04
                     0.01          -1345.55
                     0.05          -1388.95

Alkanol              Dipole moment [D] total and along axes of
                     the Cartesian system

                     Total      [DM.sub.x]   [DM.sub.y]  [DM.sub.z]

                     1.621         1.385       -0.043      0.000
Methanol             1.653         -1.653      -0.006      0.000
                     1.939         -1.939      0.000       0.000
                     3.265         -3.265      0.000       0.000

                     1.550         1.120       1.072       0.000
Ethanol              1.604         -1.604      0.009       -0.000
                     2.084         -2.084      0.001       -0.000
                     4.340         -4.340      -0.000      0.000

                     1.537         0.207       1.523       0.000
1-Propanol           1.610         -1.610      0.036       -0.000
                     2.265         -2.265      -0.001      0.000
                     5.426         -5.426      -0.000      0.000

                     1.521         1.369       0.664       -0.000
1-Butanol            1.614         -1.614      0.013       -0.000
                     2.451         -2.451      0.001       -0.000
                     6.470         -6.470      0.000       0.000
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Author:Mazurkiewicz, Jozef; Tomasik, Piotr
Publication:Advances in Natural Science
Article Type:Report
Geographic Code:4EXPO
Date:Dec 31, 2012
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