| 双质子化4，4-联吡啶四氟硼酸盐分子结构的DFT分析 |
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| 引用本文： | 汪小红,黄良芳,徐衡.双质子化4，4-联吡啶四氟硼酸盐分子结构的DFT分析[J].安庆师范学院学报(自然科学版),2007,13(3):34-35. |
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| 作者姓名： | 汪小红 黄良芳 徐衡 |
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| 作者单位： | 1. 安徽师范大学,化学与材料科学学院,安徽,芜湖,241000;安庆师范学院,化学化工学院,安徽,安庆,246011
2. 安庆师范学院,化学化工学院,安徽,安庆,246011 |
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| 基金项目： | 安徽省教育厅自然科学研究项目(KJ20078092)，安徽省高等学校青年教师科研资助计划自然科学基金资助(2004jq173)。 |
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| 摘 要： | 用Becke三参数混合泛函B3LYP和3-21G*基组,对双质子化4,4′-联吡啶阳离子分子结构进行优化,得到的键长和键角等几何参数和单品结构测定值接近。但是联吡啶中的两个吡啶环之间的二面角与单晶结构测定的结果不同,DFT计算的二面角θ=51.48°,而实验测定值θ=0°,进一步探讨了造成这种差异的原因。
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| 关 键 词： | 双质子化4，4′-联吡啶阳离子 分子结构 DFT分析 |
| 文章编号： | 1007-4260（2007）03-0034-02 |
| 修稿时间： | 2007-03-15 |
Theoretical Investigation on the Molecular Structure of Diprotonated 4,4'-bipyridinium Tetrafluorobricate |
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| WANG Xiao-hong,HUANG Liang-Fang,XU Heng.Theoretical Investigation on the Molecular Structure of Diprotonated 4,4''''-bipyridinium Tetrafluorobricate[J].Journal of Anqing Teachers College(Natural Science Edition),2007,13(3):34-35. |
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| Authors: | WANG Xiao-hong HUANG Liang-Fang XU Heng |
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| Institution: | 1 School of Chemistry and Materials Science, Anhui Normal University, Wuhu 241000,China 2 School of Chemistry and Chemical Engineering, Anqing Teachers College, Anqing 246011, China |
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| Abstract: | The optimization for the molecular structure of diprotonated 4,4′-bipyridinium was performed in the theoretical formwork of DFT at B3LYP/3-21*G level.The calculated bonding parameters in diprotonated 4,4′-bipyridinium are in agreement with the results from X-ray single-crystal diffraction.However,the conformation between two pyridine molecules is distinct,and the dihedral angle between two pyridine molecules isθ=51.48°from theoretical calculation whileθ=0°from X-ray crystal structure determination.The reason what to cause such difference is further discussed. |
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| Keywords: | Diprotonated 4 4′-bipyridinium molecular structure DFT analysis |
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