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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2011
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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 |
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3 methyl 4 phenyl 5 (2 pyridyl) 1,2,4 triazole Pyridine derivative Triazole derivative Electron transport |
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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 |
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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 |
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http://dspace.unimap.edu.my/xmlui/handle/123456789/13400 |
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1643790844640100352 |
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13.214268 |