Tuning proton behavior in a ternary molecular complex.

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Publication date
2010-06
Author
Thomas, L.H.
Blagden, Nicholas
Gutmann, M.J.
Kallay, A.A.
Parkin, A.
Seaton, Colin C.
Wilson, C.C.
Keyword
Ternary molecular complex
Crystal engineering
Proton behaviour
4-dimethylaminobenzoic acid (4-DABA)
3
5-dinitrobenzoic acid (3
5-DNBA)
4
40-bipyridine (BIPY)
Peer-Reviewed
Yes
Open Access status
closedAccess

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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.
URI
http://hdl.handle.net/10454/4855
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Citation
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.
Link to Version of Record
https://doi.org/10.1021/cg100315u
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Article
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