Theoretical Study on Redox-adjustable Second-order Nonlinear Optical Responses of 12-Vertex [1-R-CB11-Me11]- Carborane Complexes

doi:10.7503/cjcu20130685

Chem. J. Chinese Universities ›› 2013, Vol. 34 ›› Issue (12): 2791.doi: 10.7503/cjcu20130685

• Physical Chemistry • Previous Articles Next Articles

Theoretical Study on Redox-adjustable Second-order Nonlinear Optical Responses of 12-Vertex [1-R-CB₁₁-Me₁₁]^- Carborane Complexes

WANG Jiao¹, ZHANG Meng-Ying¹, ZOU Hai-Yan¹, YU Hai-Ling², WANG Wen-Yong¹, SONG Hong-Juan¹, LI Xiao-Qian¹, QIU Yong-Qing¹

1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
2. College of Resources and Environmental Science, Jilin Agricultural University, Changchun 130118, China

Received:2013-07-19 Online:2013-12-10 Published:2013-10-23

Abstract

Abstract:

The second-order nonlinear optical(NLO) properties of 12-vertex [1-R-CB₁₁-Me₁₁]^- carborane complexes were investigated with the density functional theory(DFT) method. The results indicate that both the electron-donating or electron-withdrawing substituents and the reversible redox reaction of molecules can affect the molecular geometry. By the force of natural bond orbital(NBO) charge and the electron spin density analysis, we conclude that the molecular oxidation center is in carborane cage. The oxidation reactions of molecules have a significant effect on changing the electronic character of carborane. Meanwhile, the oxidization of the carborane anion is more helpful to enhance the β_tot value, for instance the amino derivative of carborane. Therefore, the redox reaction of this carborane can be used to adjust the second-order NLO response effectively.

Key words: 12-Vertex carborane, Second-order nonlinear optical(NLO) response, Redox, Density functional theory

CLC Number:

O641

TrendMD:

WANG Jiao, ZHANG Meng-Ying, ZOU Hai-Yan, YU Hai-Ling, WANG Wen-Yong, SONG Hong-Juan, LI Xiao-Qian, QIU Yong-Qing. Theoretical Study on Redox-adjustable Second-order Nonlinear Optical Responses of 12-Vertex [1-R-CB₁₁-Me₁₁]^- Carborane Complexes[J]. Chem. J. Chinese Universities, 2013, 34(12): 2791.

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Theoretical Study on Redox-adjustable Second-order Nonlinear Optical Responses of 12-Vertex [1-R-CB₁₁-Me₁₁]^- Carborane Complexes

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