| 溶剂极性对嘧啶电子光谱影响的理论研究 |
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| 引用本文： | 赵剑英,唐果东.溶剂极性对嘧啶电子光谱影响的理论研究[J].淮阴师范学院学报(自然科学版),2004,3(3):218-222. |
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| 作者姓名： | 赵剑英 唐果东 |
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| 作者单位： | 淮阴师范学院,化学系,江苏,淮安,223300;淮阴师范学院,化学系,江苏,淮安,223300 |
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| 基金项目： | 江苏省教育厅自然科学基金资助项目(04KJB150015) |
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| 摘 要： | 用密度泛函方法,在极化基组6 31G 水平上,研究了溶剂的极性对嘧啶基态分子结构、前线分子轨道及能量分布的影响.运用含时密度泛函理论方法计算了在乙醚、甲醇、水等不同极性的溶剂中嘧啶的电子光谱并与文献报道的实验值进行比较.结果表明,这种理论方法能较好地再现实验结果.
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| 关 键 词： | 嘧啶 溶剂极性 电子光谱 密度泛函理论 含时密度泛函理论 |
| 文章编号： | 1671-6876(2004)03-0218-05 |
| 修稿时间： | 2004年4月20日 |
Theoretical Studies on the Effect of Electronic Absorption of Polar Solvents for Pyrimidine |
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| ZHAO Jian-ying,TANG Guo-dong.Theoretical Studies on the Effect of Electronic Absorption of Polar Solvents for Pyrimidine[J].Journal of Huaiyin Teachers College(Natrual Science Edition),2004,3(3):218-222. |
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| Authors: | ZHAO Jian-ying TANG Guo-dong |
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| Abstract: | The molecular structures of pyrimidine in ground state with different polar solvents were optimized using the DFT/B3LYP theoretical method. The molecular structures and frontier molecular orbital characteristics and energy levels of pyrimidine in different polar solvents were analyzed systematically. Electronic absorption properties of the compound were investigated by time-dependent density functional theory (TD-DFT) and compared with experiments. |
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| Keywords: | pyrimidine electronic absorption properties DFT/B3LYP TD-DFT |
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