DFT Studies on the Second-order Nonlinear Optical Properties of [M6Om(C25N4H18)n]2-(M=W, Mo; n=1, 2; m=1

Chem. J. Chinese Universities

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DFT Studies on the Second-order Nonlinear Optical Properties of [M₆O_m(C₂₅N₄H₁₈)_n]^2-(M=W, Mo; n=1, 2; m=1

SHI Shao-Qing, YANG Guo-Chun, DOU Zhuo, SU Zhong-Min

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2006-07-03 Revised:1900-01-01 Online:2006-12-10 Published:2006-12-10
Contact: SU Zhong-Min

Abstract

Abstract: The geometries of Lindqvist polyoxometalates bonded with terpyridine ligands(systems 1—4) were optimized by using DFT. The optimized main bond lengths are found to be in good agreement with experimental values. On the basis of the stable structures, the second-order nonlinear optical properties were calculated by using DFT/LB94 under the zero field condition. The β_vec values of systems 1 and 2 are 154.4×10^-30 and 124.8×10^-30 esu, respectively. These results indicate that systems 1 and 2 have larger nonlinear optical properties. The β_vec value for systems containing Mo atom is larger than that of systems containing W atom. With increasing of the number of the segment, the β_vec value increases remarkably. The β_vec of the system 1 is larger than that of system 2. The β_vec of system 3 is larger than system 4. Moreover, the β₃ and β₄ are larger than β₁ and β₂, respectively. But, there is not the obvious multiple relationships between the β_vec value and the number of the segment.

Key words: Polyoxometelates, Nonlinear optical property, Density functional theory(DFT)

CLC Number:

O641

TrendMD:

SHI Shao-Qing, YANG Guo-Chun, DOU Zhuo, SU Zhong-Min. DFT Studies on the Second-order Nonlinear Optical Properties of [M₆O_m(C₂₅N₄H₁₈)_n]^2-(M=W, Mo; n=1, 2; m=1[J]. Chem. J. Chinese Universities, doi: .

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DFT Studies on the Second-order Nonlinear Optical Properties of [M₆O_m(C₂₅N₄H₁₈)_n]^2-(M=W, Mo; n=1, 2; m=1

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