| 水杨醛缩二胺类锰配合物溶剂效应的密度泛函理论研究 |
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| 引用本文： | 庞百鸣,谭永新,胡宗超.水杨醛缩二胺类锰配合物溶剂效应的密度泛函理论研究[J].贵州师范大学学报(自然科学版),2008,26(3). |
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| 作者姓名： | 庞百鸣 谭永新 胡宗超 |
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| 作者单位： | 贵州大学,化学系,贵州,贵阳,550025 |
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| 摘 要： | 用密度泛函理论(DFT),在B3LYP/Lan l2DZ水平下,研究了两种水杨醛缩二胺类锰配合物分子几何构型和电子结构,依据Onsager自洽反应场(SCRF)模型考察了它们在不同溶剂中的溶剂效应。结果表明:溶剂效应对该体系的各电子组态能量顺序没有影响,考虑溶剂环境后对原子电荷的计算几乎无影响,随着溶剂极性的增强,体系的前线轨道能级差值△E增大,但其差异不大。
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| 关 键 词： | 水杨醛缩二胺 锰配合物 溶剂效应 电子结构 |
Density functional theory study on the solvent effect of salicylidene diamine manganese complexes |
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| PANG Bai-ming,TAN Yong-xin,HU Zong-chao.Density functional theory study on the solvent effect of salicylidene diamine manganese complexes[J].Journal of Guizhou Normal University(Natural Sciences),2008,26(3). |
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| Authors: | PANG Bai-ming TAN Yong-xin HU Zong-chao |
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| Abstract: | The electronic and geometric structures of two kinds of salicylidene diamine manganese complexes have been systemically studied,using the density functional theory(DFT) method at B3LYP/Lanl2DZ level.Sovlent effects have been investigated,based on Onsager self-consistent reaction field(SCRF) model in different solvents.The calculation results show that solvent effects have no influence on the order of electronic configuration energy of the system,and the calculation to atomic charge has hardly any influence when considering the condition of solvent.With strengthening polarity of the solvent,the system molecule frontier orbital energy level △E enhances,but the diffence is not very obvious. |
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| Keywords: | salicylidene diamine manganese complexes solvent effects electronic structure |
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