THEORETICAL CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA

Citation
Pj. Stephens et al., THEORETICAL CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA, Faraday discussions, (99), 1994, pp. 103-119
Citations number
45
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
13596640
Issue
99
Year of publication
1994
Pages
103 - 119
Database
ISI
SICI code
1359-6640(1994):99<103:TCOVCS>2.0.ZU;2-Q
Abstract
We report calculations of the mid-IR unpolarized absorption and circul ar dichroism spectra of 4-methyl-2-oxetanone, 6,8-dioxabicyclo[3.2.1]o ctane and 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (camphor) based on harmonic force fields calculated using density functional theory (DFT ). A hybrid density functional, Becke3LYP, is used. The basis set is 6 -31G. The results are in impressive agreement with experimental spect ra. Calculations using the LSDA and BLYP functionals are much less suc cessful. Our results using Becke3LYP/DFT are compared with the predict ions of SCF and MP2 calculations. At the present time, the Becke3LYP/D FT methodology is clearly to be preferred in predicting mid-IR vibrati onal spectra.