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Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Glucosyl Substituted Barbituric Acid Derivatives
作者姓名:冯静东  颜力楷  苏忠民  阚玉和  兰亚乾  廖奕  朱玉兰
作者单位:[1]Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, Jilin 130024, China [2]Department of Chemistry, Huaiyin Teachers College, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huaian 223300, China [3]Department of Chemistry, Science and Engineering College, Yanbian University, Yanji, Jilin 133002, China
基金项目:Project supported bythe National Natural Science Foundation of China (No.20162005), and the Trans-century Programme Foundation for the Talents by the State Education Commission of China (No. [2001]3).
摘    要:AMI semi-empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl B1-5 (series B), and the thiobarbituric acid derivatives substituted with glucosyl T1-5 (series T). Based on the optimized structures, INDO/CI method was adopted to calculate the electronic spectra. Meanwhile, the second-order nonlinear optical (NLO) coefficients βμ were calculated with the sum-over-state (SOS) formula. The results show that when the number of glucosyl units was increased, |βμ| values of the barbituric and thiobarbituric acid derivatives were both enhanced, especially for thiobarbituric acid derivatives. It indicates that non-conjugated substituted group could also improve NLO properties of materials when the number of repeated units was increased. Additionally, the absorption bands appearing in UV area are consistent with the proper change of the number of glucosyl units, and consequently it can be concluded that the high transparencies of all systems were scarcely varied.

关 键 词:巴比土酸  衍生物  生物化学  药物化学  非线性光学性能  电子光谱
收稿时间:2004-10-29
修稿时间:2004-10-292005-09-19

Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Glucosyl Substituted Barbituric Acid Derivatives
Feng JingDong;Yan LiJie;Su ZhongMin;Kan YuHe;Lan YaQian;Liao Yi;Zhu YuLan.Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Glucosyl Substituted Barbituric Acid Derivatives[J].Chinese Journal of Chemistry,2006,24(1):119-123.
Authors:Feng JingDong;Yan LiJie;Su ZhongMin;Kan YuHe;Lan YaQian;Liao Yi;Zhu YuLan
Abstract:AM1 semi‐empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl B 1–5(series B ), and the thiobarbituric acid derivatives substituted with glucosyl T 1–5 (series T ). Based on the optimized structures, INDO/CI method was adopted to calculate the electronic spectra. Meanwhile, the second‐order nonlinear optical (NLO) coefficients βμ were calculated with the sum‐over‐state (SOS) formula. The results show that when the number of glucosyl units was increased, |βμ| values of the barbituric and thiobarbituric acid derivatives were both enhanced, especially for thiobarbituric acid derivatives. It indicates that non‐conjugated substituted group could also improve NLO properties of materials when the number of repeated units was increased. Additionally, the absorption bands appearing in UV area are consistent with the proper change of the number of glucosyl units, and consequently it can be concluded that the high transparencies of all systems were scarcely varied.
Keywords:AMI  INDO/CI  electronic spectra  second-order nonlinear optical property
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