COMPUTATIONAL CHEMISTRY MODELS OF HYDROCARBON CHAINS TESTED.
As part of an effort to provide validation data for the modeling of hydrocarbon rich systems, researchers at NIST have undertaken a systematic study of the microwave rotational spectra of substituted alkanes, such as 1-pentene, 1-hexene, 1-octene, and 1-dodecene. The spectra reveal a plethora of conformational isomers, differing solely by rotation about the C-C 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 required by a protein to fold.
|Printer friendly Cite/link Email Feedback|
|Publication:||Journal of Research of the National Institute of Standards and Technology|
|Article Type:||Brief Article|
|Date:||Nov 1, 2000|
|Previous Article:||OPTICAL THERMOMETRY MEASUREMENTS FOR IMPROVED "LASER RAZOR" TECHNIQUES.|
|Next Article:||JOINT UNIVERSITY OF MARYLAND-NIST PROJECT PROVIDES DETAILS ON EFFICIENCY OF LASER PLASMA EUV SOURCE.|