Tuning proton behavior in a ternary molecular complex

Lynne H Thomas, Nicholas Blagden, Matthias J Gutmann, Andras A Kallay, Andrew Parkin, Colin C Seaton, Chick C Wilson

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25 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)2770-2774
Number of pages5
JournalCrystal Growth and Design
Volume10
Issue number6
DOIs
Publication statusPublished - 2010

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