Publication
Title
Vapor-phase asymmetric-top simulation of the carbonyl stretch in some simple esters
Author
Abstract
The observed vapour-phase infrared contours of the carbonyl stretching in methyl formate, tert-butyl formate and methyl chloroformate have been simulated using harmonic rigid asymmetric top theory. The simulations confirm the s-cis conformation of these compounds. The dipole change vector for nu(C = O) in all cases was found to make an appreciable angle with the C = O bond. The same contours were also simulated using an anharmonic model based on a Morse function for the C = O stretching. For all three molecules the anharmonic model results in a superior simulation of the experimental contour. The anharmonic model also allowed the satisfactory simulation of the first and second overtones of the C = O stretching in methyl formate and of the first overtone of this vibration in methyl chloroformate.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 1991
ISSN
0022-2860
Volume/pages
263(1991), p. 177-205
ISI
A1991GW07400016
Full text (Publishers DOI)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 19.07.2012
Last edited 09.03.2017
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