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Intermolecular interactions of methyl acetate, β-propiolactone, ethyl acetate, and γ-butyrolactone: An AM1 semiempirical study (1992)

Bodor, Nicholas ; Huang, Ming-Ju

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 44 (1992), S. 81-89

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560440107

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