Publication
Title
Direct determination of absolute configuration of methyl-substituted phenyloxiranes : combined experimental and theoretical approach
Author
Abstract
Three possible methyl-substituted phenyloxiranes have been synthesized in enantioenriched form (89-99% enantiomeric excess (ee)), and their vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra have been recorded. The experimental spectra are compared to theoretical spectra obtained from quantum mechanical calculations ( density functional theory with the B3LYP hybrid exchange correlation functional with 6-31++ G**, aug-cc-pVDZ, or aug-cc-pVTZ basis set) and related to the physical structure of the compounds. The absolute configuration could be established directly in each case by comparing experimental and theoretical spectra. In addition, we have been able to document the changes that occur both in structures and in the VA and VCD spectra due to substituent effects on the oxirane ring.
Language
English
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Publication
Washington, D.C. : 2006
ISSN
1089-5639 [print]
1520-5215 [online]
Volume/pages
110:29(2006), p. 9123-9129
ISI
000239141600014
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 20.12.2013
Last edited 26.06.2017