| TD-DFT Study on Pyrazoline Derivatives |
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| 引用本文： | MIAO Ti-Fanga ZHANG Jian-Fub LI Shuanga a (Department of Chemistry Huaibei Coal Teachers College,Huaibei 235000,China) b (Department of Chemistry Zhoukou Teachers College,Zhoukou 466000,China). TD-DFT Study on Pyrazoline Derivatives[J]. 结构化学, 2005, 24(10): 1169-1175 |
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| 作者姓名： | MIAO Ti-Fanga ZHANG Jian-Fub LI Shuanga a (Department of Chemistry Huaibei Coal Teachers College Huaibei 235000 China) b (Department of Chemistry Zhoukou Teachers College Zhoukou 466000 China) |
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| 作者单位： | MIAO Ti-Fanga ZHANG Jian-Fub LI Shuanga a (Department of Chemistry Huaibei Coal Teachers College，Huaibei 235000，China) b (Department of Chemistry Zhoukou Teachers College，Zhoukou 466000，China) |
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| 基金项目： | Supported by Anhui university scientific finance fund for distinguished young scholar (2004jq181) |
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| 摘 要： | 1 INTRODUCTION Pyrazoline compounds have been widely used in industry due to their good photoconductivity and high fluorescence quantum productivity[1]. In recent years, pyrazoline derivatives with high vitrification temperature Tg have been found to act as hole trans- fer materials in the electroluminescence device, which has captured the intensive interest of che- mists[2]. But so far, the electron transfer mechanism of these compounds is still unclear[3~7]. Some resear- ches have attr…
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| 关 键 词： | 邻二氮杂环戊烯 吡唑 衍生物 电子光谱 电子传递 |
TD-DFT Study on Pyrazoline Derivatives |
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| MIAO Ti-Fang,ZHANG Jian-Fu,LI Shuang. TD-DFT Study on Pyrazoline Derivatives[J]. Chinese Journal of Structural Chemistry, 2005, 24(10): 1169-1175 |
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| Authors: | MIAO Ti-Fang ZHANG Jian-Fu LI Shuang |
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| Affiliation: | 1. Departmen t of Chemistry Huaibei Coal Teachers College, Huaibei 235000, China
2. Department of Chemistry Zhoukou Teachers College, Zhoukou 466000, China |
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| Abstract: | The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio "configuration interaction with single excitations"(CIS) method, respectively. The frontier molecular orbital characteristics have been analyzed systematically, and the electronic transition mechanism has been discussed. Electronic spectra are calculated by using TD-DFT method. These results are consistent with those from the experiment. |
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| Keywords: | pyrazoline derivatives electron transfer time-dependent density functional theory (TD-DFT) electronic spectrum |
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