Tuning proton behavior in a ternary molecular complex.
Thomas, L.H. Blagden, Nicholas Gutmann, M.J. Kallay, A.A. Parkin, A. Seaton, Colin C. Wilson, C.C.
Thomas, L.H.
Blagden, Nicholas
Gutmann, M.J.
Kallay, A.A.
Parkin, A.
Seaton, Colin C.
Wilson, C.C.
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2010-06
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Abstract
The multicomponent ternary complex of 4-dimethylaminobenzoic acid (4-DABA), 3,5-dinitrobenzoic acid
(3,5-DNBA), and 4,40-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.
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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. Vol. 10, No. 6, pp. 2770-2774.
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