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Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole

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Main Authors: Ali Hussain, Reshak, Stys, D., Auluck, S., Kityk, I. V.
Format: Article
Language:English
Published: Royal Society of Chemistry (RSC) Publishing 2011
Subjects:
3 methyl 4 phenyl 5 (2 pyridyl) 1,2,4 triazole
Pyridine derivative
Triazole derivative
Electron transport
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/13400
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spelling my.unimap-134002011-08-07T07:40:28Z Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole Ali Hussain, Reshak Stys, D. Auluck, S. Kityk, I. V. 3 methyl 4 phenyl 5 (2 pyridyl) 1,2,4 triazole Pyridine derivative Triazole derivative Electron transport Link to publisher's homepage at http://pubs.rsc.org/ 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 ε(ω) dispersion, its zero-frequency limit ε1(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 Δn(0) which is equal to about -0.182 (-0.192) and at λ = 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: χ(2)123(ω), χ(2)231(ω) and χ(2)312(ω). The intra- and inter-band contributions to these susceptibilities are evaluated. The calculated total second order susceptibility tensor components at the low-frequency limit χ(2)ijk(0) and χ(2)ijk(ω) at λ = 1064 nm for all the three tensor components are evaluated. We established that the calculated microscopic second order hyperpolarizability, βijk, the vector component along the dipole moment direction, at the low-frequency limit and at λ = 1064 nm, for the dominant component χ(2)123(ω) is 4.99 × 10-30 esu (3.4 × 10-30 esu) and 7.72 × 10-30 esu (5.1 × 10-30 esu), respectively for the non-optimized structure (optimized structure). 2011-08-07T07:40:28Z 2011-08-07T07:40:28Z 2011-02-21 Article Physical Chemistry Chemical Physics, vol. 13(7), 2011, pages 2945-2952 1463-9076 http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp01601b http://hdl.handle.net/123456789/13400 en Royal Society of Chemistry (RSC) Publishing
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic 3 methyl 4 phenyl 5 (2 pyridyl) 1,2,4 triazole
Pyridine derivative
Triazole derivative
Electron transport
spellingShingle 3 methyl 4 phenyl 5 (2 pyridyl) 1,2,4 triazole
Pyridine derivative
Triazole derivative
Electron transport
Ali Hussain, Reshak
Stys, D.
Auluck, S.
Kityk, I. V.
Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
description Link to publisher's homepage at http://pubs.rsc.org/
format Article
author Ali Hussain, Reshak
Stys, D.
Auluck, S.
Kityk, I. V.
author_facet Ali Hussain, Reshak
Stys, D.
Auluck, S.
Kityk, I. V.
author_sort Ali Hussain, Reshak
title Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
title_short Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
title_full Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
title_fullStr Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
title_full_unstemmed Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
title_sort dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
publisher Royal Society of Chemistry (RSC) Publishing
publishDate 2011
url http://dspace.unimap.edu.my/xmlui/handle/123456789/13400
_version_ 1643790844640100352
score 13.222552

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