A Theoretical Study of Nonlinear Second-order Optical Properties of 5, 12-Dithia-7, 14-diaza-5, 7, 12, 14-tetrahydropentacene and Related Compounds

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (2): 273.

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A Theoretical Study of Nonlinear Second-order Optical Properties of 5, 12-Dithia-7, 14-diaza-5, 7, 12, 14-tetrahydropentacene and Related Compounds

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

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

Received:1996-02-05 Online:1997-02-24 Published:1997-02-24

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 susceptibilities β_ijk, β_u have been devised.The structures, spectra and nonlinear second-order optical properties of 5, 12-dithia-7, 14-diaza-5, 7, 12, 14-tetrahydro-pentacene derivatives substituted on lateral rings by different substituents and related compounds have been studied.The conclusion is that both donor and acceptor substituted on lateral rings facilitate the nonlinear second-order optical susceptibilities.Coplanar molecules having stronger conjugation effects facilitate the nonlinear second-order optical susceptibilities too.

Key words: 5,12-Dithia-7,14-diaza-5,7,12,14-tetrahydropentacene, Nonlinear second-order optical susceptibility, ZINDO-SOS

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FENG Ji-Kang, GAO Xiao-Shun, XIAO Chang-Yong, SUN Chia-Chung. A Theoretical Study of Nonlinear Second-order Optical Properties of 5, 12-Dithia-7, 14-diaza-5, 7, 12, 14-tetrahydropentacene and Related Compounds[J]. Chem. J. Chinese Universities, 1997, 18(2): 273.

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A Theoretical Study of Nonlinear Second-order Optical Properties of 5, 12-Dithia-7, 14-diaza-5, 7, 12, 14-tetrahydropentacene and Related Compounds

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