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Intermolecular interactions of methyl acetate, β‐propiolactone, ethyl acetate, and γ‐butyrolactone: An AM 1 semiempirical study
Author(s) -
Bodor Nicholas,
Huang MingJu
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440107
Subject(s) - intermolecular force , chemistry , methyl acetate , intermolecular interaction , ethyl acetate , covalent bond , computational chemistry , stereochemistry , organic chemistry , molecule , catalysis
Closely related structures, like esters and lactones, have vastly different physical properties. This is apparently due to differences in the intermolecular interactions. The intermolecular interactions of methyl acetate, β‐propiolactone, ethyl acetate, and γ‐butyrolactone have been studied using the AM1 semiempirical method. Some of the “arranged clusters” were also compared to possible covalently bound trimers and tetramers of β‐propiolactone and γ‐butyrolactone. © 1992 John Wiley & Sons, Inc.