Tuning proton behavior in a ternary molecular complex.

Autor: Thomas, L.H., Blagden, Nicholas, Gutmann, M.J., Kallay, A.A., Parkin, A., Seaton, Colin C., Wilson, C.C.
Jazyk: angličtina
Rok vydání: 2010
Předmět:
Druh dokumentu: Článek
DOI: 10.1021/cg100315u
Popis: 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.
Databáze: Networked Digital Library of Theses & Dissertations