Density Functional Theory of Second-order Nonlinear Optical Properties of a Series of Organic Dendrimer Molecules with an Imidazole Chromophore

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (7): 1581.

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Density Functional Theory of Second-order Nonlinear Optical Properties of a Series of Organic Dendrimer Molecules with an Imidazole Chromophore

LIN Bin-Bin^1*, CHEN Han¹, QIU Yong-Qing², SU Zhong-Min²

1. Harbin University , Harbin 150086, China;
2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2010-11-22 Revised:2011-04-06 Online:2011-07-10 Published:2011-06-02
Contact: Bin-Bin LIN E-mail:linbinbin2010@tom.com
Supported by:
国家自然科学基金(批准号: 20873017, 20971020)资助.

Abstract

Abstract: Density functional theory (DFT) B3LYP/6-31G* method was employed to optimize the structures of a series of organic dendrimer molecules containing a imidazole chromophore.Results show that the molecules possess A-π-D-π-A (A: acceptor, D: donor) structures, and the dipole moment of the ground state, the polarizability, and the second-order NLO coefficient (β) of the molecules increase with increase of the length of conjugate bridge of the branched chain and the conjugation effect of the chromophore.The molecule with smaller energy gap of the frontier molecular orbital shows larger values of βtot. The calculated electronic absorption spectra of the organic dendrimer molecules exhibit the most intensive excitations in the low-lying region 247.79nm-419.87nm,which are arisen from the charge transfers from Homo to Lumo.

Key words: organic dendrimer, Imidazole chromophore, Second-order nonlinear optical property, DFT

CLC Number:

O641

TrendMD:

LIN Bin-Bin*, CHEN Han, QIU Yong-Qing, SU Zhong-Min. Density Functional Theory of Second-order Nonlinear Optical Properties of a Series of Organic Dendrimer Molecules with an Imidazole Chromophore[J]. Chem. J. Chinese Universities, 2011, 32(7): 1581.

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Density Functional Theory of Second-order Nonlinear Optical Properties of a Series of Organic Dendrimer Molecules with an Imidazole Chromophore

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