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Statements

Subject Item
n2:RIV%2F60076658%3A12520%2F13%3A43885157%21RIV14-MSM-12520___
rdf:type
n10:Vysledek skos:Concept
rdfs:seeAlso
http://link.springer.com/article/10.1007%2Fs10853-013-7181-4
dcterms: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. 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.
dcterms:title
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4) Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4)
skos:prefLabel
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4) Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4)
skos:notation
RIV/60076658:12520/13:43885157!RIV14-MSM-12520___
n10:predkladatel
n15:orjk%3A12520
n7:aktivita
n18:P
n7:aktivity
P(ED2.1.00/01.0024)
n7:cisloPeriodika
10
n7:dodaniDat
n12:2014
n7:domaciTvurceVysledku
Reshak, Ali Hussain
n7:druhVysledku
n14:J
n7:duvernostUdaju
n13:S
n7:entitaPredkladatele
n11:predkladatel
n7:idSjednocenehoVysledku
72431
n7:idVysledku
RIV/60076658:12520/13:43885157
n7:jazykVysledku
n19:eng
n7:klicovaSlova
hydrogen-bond; nonlinear-optical susceptibilities
n7:klicoveSlovo
n9:nonlinear-optical%20susceptibilities n9:hydrogen-bond
n7:kodStatuVydavatele
US - Spojené státy americké
n7:kontrolniKodProRIV
[13C613890583]
n7:nazevZdroje
JOURNAL OF MATERIALS SCIENCE
n7:obor
n8:BO
n7:pocetDomacichTvurcuVysledku
1
n7:pocetTvurcuVysledku
3
n7:projekt
n20:ED2.1.00%2F01.0024
n7:rokUplatneniVysledku
n12:2013
n7:svazekPeriodika
48
n7:tvurceVysledku
Reshak, Ali Hussain Auluck, S. Kamarudin, H.
n7:wos
000315518400023
s:issn
0022-2461
s:numberOfPages
7
n17:doi
10.1007/s10853-013-7181-4
n16:organizacniJednotka
12520