Theoretical Study of the Structures, Spectra, Nonlinear Second-order Optical Properties and Photoisomerization Process of the Spiroconjugated Compound 1',3',3'-Trimethyl-6- hydroxyspiro[2H-1-benzopyran-2,2'-indoline]

Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (7): 1080.

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Theoretical Study of the Structures, Spectra, Nonlinear Second-order Optical Properties and Photoisomerization Process of the Spiroconjugated Compound 1',3',3'-Trimethyl-6- hydroxyspiro[2H-1-benzopyran-2,2'-indoline]

SUN Xiu-Yun¹, FENG Ji-Kang¹, REN Ai-Min¹, SU Zhong-Min², FU Wei¹, JIN Hong-Wei¹

1. Institute of Theoretical Chemistry, The National Laboratory of Theoretical and Computational Chemistry, the Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University, Changchun 130023, China;
2. Department of Chemistry, Northeast Normal University, Changchun 130024, China

Received:1999-04-06 Online:2000-07-24 Published:2000-07-24

Abstract

Abstract: The structures and electronic spectra of the spiropyran molecule 1',3',3'-trimethyl-6-hydroxyspiro[2H-1-benzopyran-2,2'-indoline](HBPS) and its photoisomerization products have been studied by means of AM1 and ZINDOmethods. The mechanism of the photoisomerization has also been studied thoretically, and based on this study, the nonlinear optical susceptibility has been calculated using sum-over-states(SOS) formula with the program designed by us.

Key words: Spiroconjugated compound, Electronic spectra, Photoisomerization, Nonlinear second-order optical susceptibility

CLC Number:

O644

TrendMD:

SUN Xiu-Yun, FENG Ji-Kang, REN Ai-Min, SU Zhong-Min, FU Wei, JIN Hong-Wei. Theoretical Study of the Structures, Spectra, Nonlinear Second-order Optical Properties and Photoisomerization Process of the Spiroconjugated Compound 1',3',3'-Trimethyl-6- hydroxyspiro[2H-1-benzopyran-2,2'-indoline][J]. Chem. J. Chinese Universities, 2000, 21(7): 1080.

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Theoretical Study of the Structures, Spectra, Nonlinear Second-order Optical Properties and Photoisomerization Process of the Spiroconjugated Compound 1',3',3'-Trimethyl-6- hydroxyspiro[2H-1-benzopyran-2,2'-indoline]

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