Tuning proton behavior in a ternary molecular complex

Thomas, L. H. and Blagden, Nicholas and Gutmann, M. J. and Kallay, A. A. and Parkin, A. and 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. ISSN 1528-7483

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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. © 2010 American Chemical Society.

Subjects:B Subjects allied to Medicine > B230 Pharmacy
F Physical Sciences > F100 Chemistry
Divisions:College of Science > School of Pharmacy
ID Code:8753
Deposited On:04 Apr 2013 11:04

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