This HTML5 document contains 49 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n18http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F68407700%3A21220%2F14%3A00220104%21RIV15-MSM-21220___/
n15http://localhost/temp/predkladatel/
n16http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n14http://linked.opendata.cz/resource/domain/vavai/projekt/
n10http://linked.opendata.cz/ontology/domain/vavai/
shttp://schema.org/
skoshttp://www.w3.org/2004/02/skos/core#
n3http://linked.opendata.cz/ontology/domain/vavai/riv/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n4http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n12http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n17http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n5http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n11http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n7http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n9http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F68407700%3A21220%2F14%3A00220104%21RIV15-MSM-21220___
rdf:type
n10:Vysledek skos:Concept
dcterms:description
The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point of the comprehensive theoretical calculations by employing the all-electron full potential linearized augmented plane wave method to solve the Kohn Sham equations. The calculated electronic band structure and densities of states suggested that this single crystal possesses the energy band gap of about 1.575 eV using the local density approximation, 1.640 eV by generalized gradient approximation, 1.740 eV for the Engel-Vosko generalized gradient approximation and 2.223 eV using modified Becke-Johnson potential (mBJ). From our calculated electron charge density distribution, we obtain an image of the electron clouds that surround the molecules in the average unit cell of the crystal. The chemical bonding features were analyzed and the substantial covalent interactions were observed between O and C, C and S and as well as between C and H atoms. The optical response functions were calculated and discussed using the calculated energy band structures. The atomic positions of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-yl-sulfanyl (3MDS) single crystal taken from XRD data were optimized by minimizing the forces. We make use of the optimized geometry as a starting point of the comprehensive theoretical calculations by employing the all-electron full potential linearized augmented plane wave method to solve the Kohn Sham equations. The calculated electronic band structure and densities of states suggested that this single crystal possesses the energy band gap of about 1.575 eV using the local density approximation, 1.640 eV by generalized gradient approximation, 1.740 eV for the Engel-Vosko generalized gradient approximation and 2.223 eV using modified Becke-Johnson potential (mBJ). From our calculated electron charge density distribution, we obtain an image of the electron clouds that surround the molecules in the average unit cell of the crystal. The chemical bonding features were analyzed and the substantial covalent interactions were observed between O and C, C and S and as well as between C and H atoms. The optical response functions were calculated and discussed using the calculated energy band structures.
dcterms:title
Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-ylsulfanyl (C13H10O4S) Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-ylsulfanyl (C13H10O4S)
skos:prefLabel
Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-ylsulfanyl (C13H10O4S) Electronic Structure, Electronic Charge Density and Optical Properties of 3-methyl-1,4-dioxo-1, 4-dohydronaphthalen-2-ylsulfanyl (C13H10O4S)
skos:notation
RIV/68407700:21220/14:00220104!RIV15-MSM-21220___
n3:aktivita
n5:S n5:P
n3:aktivity
P(ED2.1.00/01.0024), S
n3:cisloPeriodika
1
n3:dodaniDat
n9:2015
n3:domaciTvurceVysledku
n16:2339994
n3:druhVysledku
n7:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
14214
n3:idVysledku
RIV/68407700:21220/14:00220104
n3:jazykVysledku
n17:eng
n3:klicovaSlova
COORDINATION POLYMERS; DICARBOXYLIC-ACIDS; CRYSTAL-STRUCTURES; CARBOXYLIC-ACIDS; MOLECULAR-COMPLEXES; AROMATIC GUESTS; SINGLE-CRYSTAL; HYDROGEN-BONDS; DONOR LIGANDS; CLAY MIMICS
n3:klicoveSlovo
n4:DICARBOXYLIC-ACIDS n4:MOLECULAR-COMPLEXES n4:COORDINATION%20POLYMERS n4:AROMATIC%20GUESTS n4:CLAY%20MIMICS n4:CARBOXYLIC-ACIDS n4:SINGLE-CRYSTAL n4:DONOR%20LIGANDS n4:CRYSTAL-STRUCTURES n4:HYDROGEN-BONDS
n3:kodStatuVydavatele
RS - Srbská republika
n3:kontrolniKodProRIV
[B900FD734059]
n3:nazevZdroje
International Journal of Electrochemical Science
n3:obor
n11:CG
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:projekt
n14:ED2.1.00%2F01.0024
n3:rokUplatneniVysledku
n9:2014
n3:svazekPeriodika
9
n3:tvurceVysledku
Bíla, Jiří Al- Jaary, Ali Reshak Azam, S. Kamarudin, H.
n3:wos
000328931100039
s:issn
1452-3981
s:numberOfPages
15
n15:organizacniJednotka
21220