DIRECT DETERMINATION OF THE TEMPERATURE-DEPENDENCE OF PROTON-TRANSFERIN THE BENZOIC-ACID DIMER BY SINGLE-CRYSTAL NEUTRON-DIFFRACTION

Authors
WILSON CC SHANKLAND N FLORENCE AJ
Citation
Cc. Wilson et al., DIRECT DETERMINATION OF THE TEMPERATURE-DEPENDENCE OF PROTON-TRANSFERIN THE BENZOIC-ACID DIMER BY SINGLE-CRYSTAL NEUTRON-DIFFRACTION, Chemical physics letters, 253(1-2), 1996, pp. 103-107
Citations number
14
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
253
Issue
1-2
Year of publication
1996
Pages
103 - 107
Database
ISI
SICI code
0009-2614(1996)253:1-2<103:DDOTTO>2.0.ZU;2-P
Abstract
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 ato m disorder in the hydrogen bonded carboxylic acid dimer motif. The tem perature dependence of the disorder allows the energy difference betwe en the two possible dimer configurations to be obtained. Furthermore i t provides unambiguous identification of the lower energy configuratio n.