| Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Barbituric Acid Derivatives Substituted with Schiff Base |
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| 作者姓名： | 孙刚 仇永清 孙海珠 苏忠民 冯静东 朱玉兰 |
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| 作者单位： | Institute of Functional Material Chemistry，Faculty of Chemistry，Northeast Normal University，Changchun，Jilin 130024，China，Institute of Functional Material Chemistry，Faculty of Chemistry，Northeast Normal University，Changchun，Jilin 130024，China，Institute of Functional Material Chemistry，Faculty of Chemistry，Northeast Normal University，Changchun，Jilin 130024，China，Institute of Functional Material Chemistry，Faculty of Chemistry，Northeast Normal University，Changchun，Jilin 130024，China，State Key Laboratory of Theoretical and Computational Chemistry，Institute of Theoretical Chemistry，Jilin University，Changchun，Jilin 130023，China，Institute of Functional Material Chemistry，Faculty of Chemistry，Northeast Normal University，Changchun，Jilin 130024，China，Department of Chemistry，Science and Engineering College，Yanbian University，Yanji，Jilin 133002，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (No. 20162005) and Trans-century Programme Foundation for the Talents by the State Education Commission，China (No. [2001]3). |
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| 摘 要： | Barbituric acid (BA) is a very important kind of compound in biological chemistry and medicine. It can be applied in abirritative medicine and antioxidants.1 It is an important sort of raw material for organic synthe-sis.2 It predicts the important reactive mechanism for organic synthesis.3 Some investigations for NLO prop-erties of a series of BA derivatives have been reported by Feng and coworkers in the view of theory.4,5 The Schiff base has extensive application in the fields of organi…
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| 关 键 词： | 电子光谱 非线性光学性质 巴比妥酸衍生物 西氟碱 |
Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Barbituric Acid Derivatives Substituted with Schiff Base |
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| SUN,Ganga QIU,Yong-Qinga SUN,Hai-Zhua SU,Zhong-Min,a,b FENG,Jing-DongaZHU,Yu-Lanc a Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun,Jilin ,China b State Key Laboratory of Theoretical and Computational Chemistry.Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Barbituric Acid Derivatives Substituted with Schiff Base[J].Chinese Journal of Chemistry,2004,22(5):425-429. |
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| Authors: | SUN Ganga QIU Yong-Qinga SUN Hai-Zhua SU Zhong-Min a b FENG Jing-DongaZHU Yu-Lanc a Institute of Functional Material Chemistry Faculty of Chemistry Northeast Normal University Changchun Jilin China b State Key Laboratory of Theoretical and Computational Chemistry |
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| Institution: | SUN,Ganga QIU,Yong-Qinga SUN,Hai-Zhua SU,Zhong-Min*,a,b FENG,Jing-DongaZHU,Yu-Lanc a Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun,Jilin 130024,China b State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun,Jilin 130023,China c Department of Chemistry,Science and Engineering College,Yanbian University,Yanji,Jilin 133002,China |
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| Abstract: | The structures of barbituric acid derivatives substituted with Schiff base were optimized using ab initio HF method at 6‐31G basis set. Based on the optimized structures, the electronic spectra were obtained by INDO/CI method. The second‐order nonlinear optical (NLO) coefficients βμ were calculated according to the sum‐over‐states (SOS) formula. In addition, the effect of conjugation on electronic specra and second‐order NLO coefficients was investigated. The influence of exchange between C and N atoms as well as the substituted effect on the barbituric acid was discussed. It was indicated that the exchange between C and N atoms on Schiff base is important for enhancing the NLO coefficient of the whole molecule with donor and acceptor (D‐A). Meanwhile significant changes in electron donation and acception were observed as substituents changes positions. Among the designed models, molecule lb has maximal βμ value of 124.65×10?‐30 esu. About molecule lb, barbituric acid is considered as an accepted electronic group and the position of N atom on Schiff base is close to it. |
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| Keywords: | INDO/CI NLO electronic spectra |
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