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Title
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Vapor-phase asymmetric-top simulation of the carbonyl stretch in some simple esters
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Journal of molecular structure. - Amsterdam
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Publication
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Amsterdam
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1991
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ISSN
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0022-2860
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DOI
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10.1016/0022-2860(91)80065-C
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Volume/pages
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263
(1991)
, p. 177-205
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ISI
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A1991GW07400016
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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