Computation of Vibrational Frequencies in Mercaptans, Alcohols, and Sulfides
Technical rept. May-Jul 1988
CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUND MD
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We have computed infrared vibrational spectra of a group of halogen- substituted alcohols, mercaptans, and sulfides. The computations are based on the use of the Gaussian 82 Program Package, using Hartree-Fock procedures with the 3-21 G basis set. The ultimate goal of the computations is the derivation of theoretical procedures to fill in data gaps in spectral libraries. Predictions are based on a comparison between theoretical and experimental results. In addition, frequency assignments are made by using the computed normal coordinates.
- Organic Chemistry
- Physical Chemistry