Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885157" target="_blank" >RIV/60076658:12520/13:43885157 - isvavai.cz</a>
Result on the web
<a href="http://link.springer.com/article/10.1007%2Fs10853-013-7181-4" target="_blank" >http://link.springer.com/article/10.1007%2Fs10853-013-7181-4</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10853-013-7181-4" target="_blank" >10.1007/s10853-013-7181-4</a>
Alternative languages
Result language
angličtina
Original language name
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4)
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF MATERIALS SCIENCE
ISSN
0022-2461
e-ISSN
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Volume of the periodical
48
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
3805-3811
UT code for WoS article
000315518400023
EID of the result in the Scopus database
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