Title
Vapor-phase asymmetric-top simulation of the carbonyl stretch in some simple esters Vapor-phase asymmetric-top simulation of the carbonyl stretch in some simple esters
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
263(1991) , p. 177-205
ISSN
0022-2860
ISI
A1991GW07400016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
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