Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids

Adam, M.S., Gutmann, M.J., Leech, C.K., Middlemiss, D.S., Parkin, A., Thomas, L.H. and Wilson, C.C. (2010) Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids. New Journal of Chemistry, 34(1), pp. 85-91. (doi:10.1039/b9nj00353c)

Full text not currently available from Enlighten.

Abstract

Multiple temperature single crystal neutron diffraction studies of a new polymorphic form of 2,4-dihydroxybenzoic acid, and of the isomer 2,5-dihydroxybenzoic acid, are presented, together with static and dynamic solid-state density functional theory calculations. The studies present an unambiguous analysis of the potential for cooperativity and hydrogen atom disorder in the hydrogen bond network of both materials. The neutron diffraction experiments establish clearly that there is no disorder, and hence that no hydrogen bond cooperativity is present in either system at temperatures up to 150 K. The findings are supported by DFT calculations, from which lattice and hydrogen bond configuration energies are also obtained, together with computed vibrational spectra.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Wilson, Professor Charles and Middlemiss, Dr Derek and Parkin, Dr Andrew
Authors: Adam, M.S., Gutmann, M.J., Leech, C.K., Middlemiss, D.S., Parkin, A., Thomas, L.H., and Wilson, C.C.
Subjects:Q Science > QD Chemistry
College/School:College of Science and Engineering > School of Chemistry
Journal Name:New Journal of Chemistry
ISSN:1144-0546
ISSN (Online):1369-9261

University Staff: Request a correction | Enlighten Editors: Update this record

Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
380771Engineering and understanding solid state proton migration and transferCharles WilsonEngineering & Physical Sciences Research Council (EPSRC)GR/T21615/01Chemistry