Reshak, A. H. and Kamarudin, H. and Auluck, S. (2013) Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4). Journal of Materials Science, 48 (10). 3805-3811. ISSN 0022-2461

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Abstract

Electronic crystal structure, bonding properties, and the electron charge densities of 2,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (2,4-DHNPH,C13H11N3O4) crystal are theoretically investigated. Calculations are performed with local density approximation, generalized gradient approximation, the Engel-Vosko generalized gradient approximation, and modified Becke-Johnson potential. We present the results of the total and partial (C, N, O, H atoms) density of states. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane, which gives better insight picture of chemical bonding were calculated to understand the effect of hydrogen bonding on the crystal structure of 2,4-DHNP.

Item Type:	Article
Additional Information:	copyright for this article belongs to M/s Springer Verlag
Subjects:	Materials Science
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	19 Aug 2026 10:12
Last Modified:	19 Aug 2026 10:12
URI:	https://npl.csircentral.net/id/eprint/3255

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