COMPUTATIONAL CHEMISTRY MODELS OF HYDROCARBON CHAINS TESTED.Computational chemistry is increasingly being used to model complex molecular systems to aid the development of new pharmaceuticals, chemicals, and materials. The ability of computational chemistry to contribute to these design efforts is dependent on the availability of experimental data to validate the modeling. Hydrocarbon rich systems, such as organic polymers, self-assembled monolayers, and the lipid bilayers critical to cellular membranes, are, in principal, ideal systems for the application of computational chemistry models since the numbers of electrons are small and the force fields are simple. As part of an effort to provide validation data for the modeling of hydrocarbon rich systems, researchers at NIST (National Institute of Standards & Technology, Washington, DC, www.nist.gov) The standards-defining agency of the U.S. government, formerly the National Bureau of Standards. It is one of three agencies that fall under the Technology Administration (www.technology. have undertaken a systematic study of the microwave rotational spectra of substituted alkanes The following is a list of straight-chain alkanes and their common names, sorted by number of carbon atoms. Number of C atoms Formula Common name Synonyms 1 CH4 Methane marsh gas; methyl hydride; natural gas 2 C2H6 , such as 1-pentene, 1-hexene, 1-octene, and 1-dodecene. The spectra reveal a plethora of conformational isomers isomers (ī´sōmurz), n.pl 1. organic compounds having the same empirical formula–i.e. , differing solely by rotation about the C-C C-C Carbon-Carbon C-C Carotid-Cavernous (relating to the carotid artery and the sinuses) single bonds. Comparisons of the experimental data show significant discrepancies with computational chemistry models. The origin of these differences is being examined but most likely originates with the relatively poor quality of molecular-mechanics force fields. The researchers note that the ability to precisely control the conformational relaxation in the cold molecular beam may provide a tool to investigate the complex conformational reorientation Noun 1. reorientation - a fresh orientation; a changed set of attitudes and beliefs orientation - an integrated set of attitudes and beliefs 2. reorientation - the act of changing the direction in which something is oriented required by a protein to fold. |
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