Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4)
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2014
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my.unimap-356602014-06-18T01:32:38Z Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4) Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Sushil, Auluck, Prof maalidph@yahoo.co.uk kamarudin@unimap.edu.my sauluck@iitk.ac.in Bonding property Electronic crystals Hydrogen bonds Crystallographic plane Link to publisher's homepage at http://link.springer.com/ Electronic crystal structure, bonding properties, and the electron charge densities of 2,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (2,4-DHNPH,C 13H11N3O4) 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. 2014-06-18T01:32:38Z 2014-06-18T01:32:38Z 2013-05 Article Journal of Materials Science, vol.48(10), 2013, pages 3805-3811 0022-2461 http://link.springer.com/article/10.1007%2Fs10853-013-7181-4 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35660 10.1007/s10853-013-7181-4 en Springer Science+Business Media New York. |
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Bonding property Electronic crystals Hydrogen bonds Crystallographic plane |
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Bonding property Electronic crystals Hydrogen bonds Crystallographic plane Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Sushil, Auluck, Prof Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4) |
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Link to publisher's homepage at http://link.springer.com/ |
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maalidph@yahoo.co.uk |
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maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Sushil, Auluck, Prof |
format |
Article |
author |
Ali Hussain, Reshak, Prof. Dr. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Sushil, Auluck, Prof |
author_sort |
Ali Hussain, Reshak, Prof. Dr. |
title |
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4) |
title_short |
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4) |
title_full |
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4) |
title_fullStr |
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4) |
title_full_unstemmed |
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4) |
title_sort |
electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (c13h 11n3o4) |
publisher |
Springer Science+Business Media New York. |
publishDate |
2014 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/35660 |
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