Resonance energy in methyl acetate and its valence-isoelectronic analogs containing sulfur and selenium [abstract]

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Resonance energy in methyl acetate and its valence-isoelectronic analogs containing sulfur and selenium [abstract]

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Title: Resonance energy in methyl acetate and its valence-isoelectronic analogs containing sulfur and selenium [abstract]
Author: Ludden, Alicia
Contributor: University of Missouri-Columbia. Office of Undergraduate Research
Keywords: thermoneutrality
acetylcholine
chalcogen derivatives
Date: 2006
Publisher: University of Missouri - Columbia Office of Undergraduate Research
Abstract: A convenient definition of resonance energy is the deviation from thermoneutrality of the reaction: CH3C(X)CH3 + CH3YCH3 + CH3C(X)YCH3 + C2H6, where X and Y are O, S, and Se. The results of G2 and G3 calculations will be discussed and compared with the almost non-existent experimental literature. This study is of relevance to acetylcholine and its heavier chalcogen derivatives: CH3C(X)YCH3 + CH3C(O)O(CH2)2N(CH3)3+ CH3C(X)Y(CH2)2N(CH3)3+ + CH3C(O)OCH3.
URI: http://hdl.handle.net/10355/1465

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