| C15H13N2S2生物活性分子的光谱与热力学性质 |
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| 引用本文： | 李雪梅,李权,张建平. C15H13N2S2生物活性分子的光谱与热力学性质[J]. 西南交通大学学报, 2011, 46(3): 512-517. DOI: 10.3969/j.issn.0258-2724.2011.03.026 |
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| 作者姓名： | 李雪梅 李权 张建平 |
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| 作者单位： | 1. 乐山师范学院物理与电子工程学院,四川,乐山,614000
2. 四川师范大学先进功能材料四川省高校重点实验室,四川,成都,610066 |
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| 基金项目： | 四川省教育厅自然科学研究重点项目,本文工作得到乐山师范学院科研基金 |
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| 摘 要： | 为了获得N-苯亚甲基-4-[(2-氰基亚胺基-1,3噻唑烷-3-基)甲基]-噻唑-2-胺(C15H13N2S2)生物活性分子的光谱数据和不同温度下的热力学性质,使用密度泛函理论的B3LYP方法,进行几何构型优化和频率计算,使用含时密度泛函理论的DT-B3LYP方法,计算该分子在气相和不同溶剂中的电子吸收光谱.结果表明,优化得到的最稳定结构与实验晶体结构一致;气相中吸收峰出现在近紫外区370 nm处,溶剂几乎不影响跃迁性质,但吸收强度明显增大;标准摩尔熵与温度线性正相关,相关系数为0.999 05.
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| 关 键 词： | 噻唑 光谱 热力学性质 密度泛函理论 |
Spectra and Thermodynamic Properties of Bioactive C15H13N2S2 Molecules |
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| LU Xuemei,LI Quan,ZHANG Jianping. Spectra and Thermodynamic Properties of Bioactive C15H13N2S2 Molecules[J]. Journal of Southwest Jiaotong University, 2011, 46(3): 512-517. DOI: 10.3969/j.issn.0258-2724.2011.03.026 |
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| Authors: | LU Xuemei LI Quan ZHANG Jianping |
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| Affiliation: | LI Xuemei1,LI Quan2,ZHANG Jianping1(1.College of Physics and Electronic Engineering,Leshan Normal University,Leshan 614000,China,2.Key Laboratory of Advanced Functional Materials,Sichuan Normal University,Chengdu 610066,China) |
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| Abstract: | In order to obtain the spectra data and thermodynamic properties at different temperatures of N-benzylidene-4-[(2-cyanoimino-1,3-thiazolidine-3-yl)methyl]-thiazole-2-amine(C15H13N2S2) bioactive molecules,geometry structure optimization and frequency calculation were made using the B3LYP method of the density functional theory,and the electronic absorption spectra in gas and different solvent were calculated using the DT-B3LYP method of the time-dependent density functional theory.The results show that the m... |
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| Keywords: | thiazole spectra thermodynamic properties density functional theory |
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