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Statements

Subject Item
n2:RIV%2F60076658%3A12640%2F11%3A43882154%21RIV12-MSM-12640___
rdf:type
skos:Concept n12:Vysledek
dcterms:description
As a starting point for our calculation of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole we used the XRD data obtained by C. Liu, Z. Wang, H. Xiao, Y. Lan, X. Li, S. Wang, Jie Tang, Z. Chen, J. Chem. Crystallogr., 2009 39 881. The structure was optimized by minimization of the forces acting on the atoms keeping the lattice parameters fixed with the experimental values. Using the relaxed geometry we have performed a comprehensive theoretical investigation of dispersion of the linear and nonlinear optical susceptibilities of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole using the full potential linear augmented plane wave method. The local density approximation by Ceperley-Alder (CA) exchange-correlation potential was applied. The full potential calculations show that this material possesses a direct energy gap of 3.4 eV for the original experimental structure and 3.2 eV for the optimized structure. We have calculated the complex's dielectric susceptibility epsilon(omega) dispersion, its zero-frequency limit epsilon(1)(0) and the birefringence. We find that a 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole crystal possesses a negative birefringence at the low-frequency limit Delta n(0) which is equal to about -0.182 (-0.192) and at lambda = 1064 nm is -0.193 (-0.21) for the non-optimized structure (optimized one), respectively. We also report calculations of the complex second-order optical susceptibility dispersions for the principal tensor components: chi((2))(123)(omega), chi((2))(231)(omega), chi((2))(312)(omega). The intra-and inter-band contributions to these susceptibilities are evaluated. The calculated total second order susceptibility tensor components at the low-frequency limit vertical bar chi((2))(ijk)(0)vertical bar and vertical bar chi((2))(ijk)(omega)vertical bar at lambda = 1064 nm for all the three tensor components are evaluated. We established that the calculated microscopic second order hyperpolarizability, beta(ijk), the vector component along t As a starting point for our calculation of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole we used the XRD data obtained by C. Liu, Z. Wang, H. Xiao, Y. Lan, X. Li, S. Wang, Jie Tang, Z. Chen, J. Chem. Crystallogr., 2009 39 881. The structure was optimized by minimization of the forces acting on the atoms keeping the lattice parameters fixed with the experimental values. Using the relaxed geometry we have performed a comprehensive theoretical investigation of dispersion of the linear and nonlinear optical susceptibilities of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole using the full potential linear augmented plane wave method. The local density approximation by Ceperley-Alder (CA) exchange-correlation potential was applied. The full potential calculations show that this material possesses a direct energy gap of 3.4 eV for the original experimental structure and 3.2 eV for the optimized structure. We have calculated the complex's dielectric susceptibility epsilon(omega) dispersion, its zero-frequency limit epsilon(1)(0) and the birefringence. We find that a 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole crystal possesses a negative birefringence at the low-frequency limit Delta n(0) which is equal to about -0.182 (-0.192) and at lambda = 1064 nm is -0.193 (-0.21) for the non-optimized structure (optimized one), respectively. We also report calculations of the complex second-order optical susceptibility dispersions for the principal tensor components: chi((2))(123)(omega), chi((2))(231)(omega), chi((2))(312)(omega). The intra-and inter-band contributions to these susceptibilities are evaluated. The calculated total second order susceptibility tensor components at the low-frequency limit vertical bar chi((2))(ijk)(0)vertical bar and vertical bar chi((2))(ijk)(omega)vertical bar at lambda = 1064 nm for all the three tensor components are evaluated. We established that the calculated microscopic second order hyperpolarizability, beta(ijk), the vector component along t
dcterms:title
Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
skos:prefLabel
Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
skos:notation
RIV/60076658:12640/11:43882154!RIV12-MSM-12640___
n12:predkladatel
n13:orjk%3A12640
n3:aktivita
n11:Z n11:S n11:P
n3:aktivity
P(ED2.1.00/01.0024), S, Z(MSM6007665808)
n3:cisloPeriodika
7
n3:dodaniDat
n14:2012
n3:domaciTvurceVysledku
Reshak, Ali Hussain n21:6003524
n3:druhVysledku
n19:J
n3:duvernostUdaju
n7:S
n3:entitaPredkladatele
n5:predkladatel
n3:idSjednocenehoVysledku
194858
n3:idVysledku
RIV/60076658:12640/11:43882154
n3:jazykVysledku
n18:eng
n3:klicovaSlova
COMPLEXES; 3-PHENYLAMINO-4-PHENYL-1,2,4-TRIAZOLE-5-THIONE; DEVICES; TRANSITION; SINGLE-CRYSTAL; RECENT PROGRESS; CRYSTAL-STRUCTURES; MAGNETIC-PROPERTIES; SPIN-CROSSOVER; ELECTRON-TRANSPORT MATERIALS
n3:klicoveSlovo
n4:DEVICES n4:2 n4:SINGLE-CRYSTAL n4:ELECTRON-TRANSPORT%20MATERIALS n4:TRANSITION n4:MAGNETIC-PROPERTIES n4:CRYSTAL-STRUCTURES n4:SPIN-CROSSOVER n4:3-PHENYLAMINO-4-PHENYL-1 n4:RECENT%20PROGRESS n4:4-TRIAZOLE-5-THIONE n4:COMPLEXES
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[7F6B2A9CB0C5]
n3:nazevZdroje
Physical Chemistry Chemical Physics
n3:obor
n17:BO
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:projekt
n20:ED2.1.00%2F01.0024
n3:rokUplatneniVysledku
n14:2011
n3:svazekPeriodika
13
n3:tvurceVysledku
Reshak, Ali Hussain Štys, Dalibor Auluck, S. Kityk, I. V.
n3:wos
000286890500058
n3:zamer
n9:MSM6007665808
s:issn
1463-9076
s:numberOfPages
8
n16:doi
10.1039/c0cp01601b
n6:organizacniJednotka
12640