An ab initio calculation on proton transfer in the benzoic acid dimer
β Scribed by Shin-ichi Nagaoka; Noboru Hirota; Toshio Matsushita; Kichisuke Nishimoto
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 401 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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 g
A single crystal pulsed neutron diffraction study of benzoic acid has been carried out at four temperatures, 20, 50, 100 and 175 K. This has allowed accurate site occupancies to be obtained for the hydrogen atom disorder in the hydrogen bonded carboxylic acid dimer motif. The temperature dependence