Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Aniline Substituted Barbituric Acid Derivatives

Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (8): 1197-1201. Previous Articles Next Articles

Original Articles

巴比妥酸苯胺取代衍生物二阶非线性光学性质和电子光谱的INDO/CI研究

赵亮;苏忠民;阚玉和;朱玉兰;任爱民;封继康

东北师范大学化学系功能材料化学研究所;延边大学理工学院化学系;吉林大学理化学研究

发布日期:2003-08-15

Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Aniline Substituted Barbituric Acid Derivatives

Zhao Liang;Su Zhongmin;Kan Yuhe;Zhu Yulan;Ren Aimin;Feng Jikang

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University;Department of Chemistry, Science and Engineering College, Yanbian University;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University

Published:2003-08-15

Abstract

The structures of substituted aniline barbituric acid derivatives were optimized with DFT/B3LYP method at 6-31G* basis set. Based on the optimized structures, the electronic spectra were obtained by the INDO/CI method and were also compared with experiment values. The second-order nonlinear optical coefficientsβ_μwere calculated according to the sum-over states (SOS) formula. In addition, the influences of length of alkyl chain and conjugation degree of the designed systems on electronic spectra and second-order nonlinear optical coefficients were investigated. The results indicate that the higher the conjugation degree and the longer the alkyl chain, the largerλ_(max) and β_μ.

Key words: barbituric acid, NON LINEAR OPTICS, ELECTRON SPECTROSCOPY, DFT, SUBSTITUENT GROUP

CLC Number:

O641

Cite this article

Zhao Liang;Su Zhongmin;Kan Yuhe;Zhu Yulan;Ren Aimin;Feng Jikang. Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Aniline Substituted Barbituric Acid Derivatives[J]. Acta Chimica Sinica, 2003, 61(8): 1197-1201.

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巴比妥酸苯胺取代衍生物二阶非线性光学性质和电子光谱的INDO/CI研究

Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Aniline Substituted Barbituric Acid Derivatives

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