Tuning proton behavior in a ternary molecular complex

Thomas, L.H., Blagden, N., Gutmann, M.J., Kallay, A.A., Parkin, A., Seaton, C.C. and Wilson, C.C. (2010) Tuning proton behavior in a ternary molecular complex. Crystal Growth and Design, 10(6), pp. 2770-2774. (doi: 10.1021/cg100315u)

Abstract

The multicomponent ternary complex of 4-dimethylaminobenzoic acid (4-DABA), 3,5-dinitrobenzoic acid (3,5-DNBA), and 4,4′-bipyridine (BIPY) has been studied by variable temperature X-ray and neutron diffraction. Proton disorder is observed within the 4-DABA homodimers present and quantitatively evaluated from neutron data. The effect of the crystal environment and in particular the pyramidalization of the nitrogen atom within the 4-DABA molecule and the consequential effect on the presence of hydrogen atom disorder are discussed with reference to the previously determined pure 4-DABA structure and the binary cocrystal with 3,5-DNBA.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Thomas, Dr Lynne and Kallay, Mr Andras and Wilson, Professor Charles and Parkin, Dr Andrew
• Authors: Thomas, L.H., Blagden, N., Gutmann, M.J., Kallay, A.A., Parkin, A., Seaton, C.C., and Wilson, C.C.
• Subjects: Q Science > QD Chemistry
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Crystal Growth and Design
• ISSN: 1528-7483
• ISSN (Online): 1528-7505
• Published Online: 13 May 2010