✦ LIBER ✦

Atom-atom potential calculations on two mechanisms for proton transfer in carboxylic acid dimers

✍ Scribed by Sławomir J. Grabowski; Tadeusz M. Krygowski

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 237 KB
Volume: 151
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)85161-3

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✦ Synopsis

Atom-atom potential calculations have been used to study the possible mechanisms of dynamic disorder in COOH groups in solid carboxylic acids. Calculations on benzoic acid and a-methyl-trans-cinnamic acid have shown that both mechanisms -the double proton jump and the rotation of a carboxylic acid group -are possible.

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