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Molecular vibrations, electronic structure and conformation of diprotonated thiocarbohydrazide

Manogaran, S and Sathyanarayana, DN and Volka, K (1981) Molecular vibrations, electronic structure and conformation of diprotonated thiocarbohydrazide. In: Journal of Molecular Structure, 71 . pp. 51-59.

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The infrared spectra of diprotonated species of thiocarbohydrazide and its perdeuterated derivative have been examined in the crystalline state. A complete vibrational assignment with a full normal coordinate treatment based on a Urey—Bradley type intramolecular potential Function supplemented with a valence force function for the out of plane and torsional modes is proposed and the origin of the amide II band splittings is explained. A CNDO/2 study of diprotonated thiocarbohydrazide and its neutral molecule is undertaken and the changes in the molecular electronic structures and conformations consequent to protonation are determined and briefly discussed. The magnitude of the N—N+H3 torsional barrier is estimated to be 21 kJ mol− (5.0 kcal mol−1) whereas the barrier for the C—N group is found to be 92 kJ mol−1 (22.0 kcal mol−1).

Item Type: Journal Article
Publication: Journal of Molecular Structure
Publisher: Elsevier Science
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 27 Oct 2009 13:08
Last Modified: 19 Sep 2010 05:41
URI: http://eprints.iisc.ac.in/id/eprint/22241

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