Structural Insights into Proton Conduction in Gallic Acid–Isoniazid Cocrystals

Hydrated cocrystal of gallic acid–isoniazid displays a single crystal-to-single crystal transformation upon dehydration, resulting in a difference of three orders of magnitude in proton conduction. The conduction pathway is shown to follow the Grotthus mechanism, supported by theoretical (DFT) calcu...

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Veröffentlicht in:	Crystal growth & design 2014-02, Vol.14 (2), p.423-426
Hauptverfasser:	Kaur, Ramanpreet, Perumal, S. S. R. R, Bhattacharyya, Aninda J, Yashonath, S, Guru Row, T. N
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Exact sciences and technology Methods of electronic structure calculations Physics
Online-Zugang:	Volltext
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Zusammenfassung:	Hydrated cocrystal of gallic acid–isoniazid displays a single crystal-to-single crystal transformation upon dehydration, resulting in a difference of three orders of magnitude in proton conduction. The conduction pathway is shown to follow the Grotthus mechanism, supported by theoretical (DFT) calculations.
ISSN:	1528-7483 1528-7505
DOI:	10.1021/cg4018807