The Theory Study of Molecule Design, Electronic Spectrum and Nonlinear Optical Property about Benzenespiro-conjugated Molecules Inserted by 1,3-Squaric Acid

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (1): 105.

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The Theory Study of Molecule Design, Electronic Spectrum and Nonlinear Optical Property about Benzenespiro-conjugated Molecules Inserted by 1,3-Squaric Acid

SUN Shi-Ling¹, SU Zhong-Min^1,2, KAN Yu-He^1,3, CHEN Li-Hua¹, ZHU Yu-Lian³, REN Ai-Min², FENG Ji-Kang²

1. Instituteof Functional Material Chemistry, Facultyof Chemistry, Northeast Normal University, Changchun 130024, China;
2. Institute of Theoretical Chemistry, National Key Laboratory of Theoreticaland Comp utational Chemistry, Jilin University, Changchun 130023, China;
3. Department of Chemistry, Yanbian University, Yanji 133002, China

Received:2000-10-11 Online:2002-01-24 Published:2002-01-24

Abstract

Abstract: On the basis of geometry optimized by quantum chemical PM3 method, electronic spectrum of 1,3 squaric acid tumbled in benzene spiro conjugated molecules was discussed by INDO/CImethod. The second order optical susceptibilities β_ijk and β_μ of benzene spiro-conjugated molecules tumbled with 1,3-squaric acid were calculated by INDO/CI-SOS program. Theoretical calculation shouled that 1,3-squaric acid was tumbled in benzene spiro-conjugated molecules properly that made its second order optical susceptibilities increase. Compared with benzene spiro-conjugated molecule and 1,3-squaric acid, squaric acid that was tumbled in left bears better nonlinear optical property and possibly becomes a nice optical material.

Key words: 1,3-Squaric acid, Benzene spiro conjugated molecules, Electronic spectrum, Nonlinear optical property, INDO/CI

CLC Number:

O641

TrendMD:

SUN Shi-Ling, SU Zhong-Min, KAN Yu-He, CHEN Li-Hua, ZHU Yu-Lian, REN Ai-Min, FENG Ji-Kang. The Theory Study of Molecule Design, Electronic Spectrum and Nonlinear Optical Property about Benzenespiro-conjugated Molecules Inserted by 1,3-Squaric Acid[J]. Chem. J. Chinese Universities, 2002, 23(1): 105.

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The Theory Study of Molecule Design, Electronic Spectrum and Nonlinear Optical Property about Benzenespiro-conjugated Molecules Inserted by 1,3-Squaric Acid

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