DFT Studies on NLO Properties of Di-acridine Nitrogen-oxide Radical and Its Derivatives

Chem. J. Chinese Universities

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DFT Studies on NLO Properties of Di-acridine Nitrogen-oxide Radical and Its Derivatives

QIU Yong-Qing, DU Yan-Qing, LIU Xiao-Dong, SU Zhong-Min*, WANG Rong-Shun*, ZHAO Cheng-Da

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

Received:2008-09-10 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: SU Zhong-Min, WANG Rong-Shun

Abstract

Abstract: Seven radicals were designed according to di-acridine nitrogen-oxide radical which had been synthesized. Density functional theory(DFT) UB3LYP/6-31g(d,p) method was employed to calculate the stabi-lities and nonlinear optical(NLO) responses of these radicals in different spin states. The results show that the ground state of di-acridine nitrogen-oxide radicals and derivatives are stable in triplet state according with spin coupling rules. The polarizability αs and the second hyperpolarizability γs of radicals increase with donor and acceptor’s affiliation. Moreover, αs and γs increase obviously with increasing the ability to push/pull an electron. For first hyperpolarizability βtot, substituents have important influence on βtot in singlet state. The singlet radicals have the bigger NLO coefficients than the triplet radicals. Therefore, NLO property of system can be regulated by controlling spin multiplicity of system.

Key words: Di-acridine nitrogen-oxide radical, Nonlinear optical(NLO) coefficient, UB3LYP method

CLC Number:

O641

TrendMD:

QIU Yong-Qing, DU Yan-Qing, LIU Xiao-Dong, SU Zhong-Min*, WANG Rong-Shun*, ZHAO Cheng-Da. DFT Studies on NLO Properties of Di-acridine Nitrogen-oxide Radical and Its Derivatives[J]. Chem. J. Chinese Universities, doi: .

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DFT Studies on NLO Properties of Di-acridine Nitrogen-oxide Radical and Its Derivatives

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