Accession Number:

ADA209391

Title:

Computation of Vibrational Frequencies in Mercaptans, Alcohols, and Sulfides

Descriptive Note:

Technical rept. May-Jul 1988

Corporate Author:

CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUND MD

Report Date:

1989-05-01

Pagination or Media Count:

21.0

Abstract:

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.

Subject Categories:

  • Organic Chemistry
  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE