A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of Phenothiazine Derivatives Substituted on Lateral Rings

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (8): 1263.

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A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of Phenothiazine Derivatives Substituted on Lateral Rings

FENG Ji-Kang¹, GAO Xiao-Shun¹, XIAO Chang-Yong², SUN Chia-Chung²

1. Department of Chemistry, Jilin University, Changchun 130023;
2. Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received:1995-06-30 Online:1996-08-24 Published:1996-08-24

Abstract

Abstract: On the basis of ZINDOmethods,according to the Sum-Over-States(SOS) formula,the program for the calculation of nonlinear second-order optical susceptibilitiesβ_ijk and β_μ has been devised.The structuresand onlinear second-order optical properties of phenothiazine derivatives substituted on lateral rings by different substituents have been studied.It is concluded that both donor and acceptor(not too weak) substituted on lateral rings facilitate the nonlinear second-order optical susceptibility.Extending the onjugated area the nonlinear second-order optical susceptibility is increased too,and the calculated results have been explained micromechanically.

Key words: Phenothiazine derivatives substituted on lateral rings, Nonlinear second-order optical susceptibility, ZINDO-SOS

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FENG Ji-Kang, GAO Xiao-Shun, XIAO Chang-Yong, SUN Chia-Chung. A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of Phenothiazine Derivatives Substituted on Lateral Rings[J]. Chem. J. Chinese Universities, 1996, 17(8): 1263.

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A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of Phenothiazine Derivatives Substituted on Lateral Rings

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