| [NbOF5]^2-的电子结构计算和键价计算 |
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| 引用本文： | 朱刚,晏志军,任宏江.[NbOF5]^2-的电子结构计算和键价计算[J].西安文理学院学报,2008,11(1):68-71. |
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| 作者姓名： | 朱刚 晏志军 任宏江 |
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| 作者单位： | 西安文理学院化学系,陕西西安710065 |
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| 基金项目： | 西安文理学院校科研和教改项目 |
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| 摘 要： | 应用GAUSSIAN 03（DFT/B3LYP和HF两种方法）程序对游离（未参与桥联）的配阴离子NbOF5]^2-的电子结构进行了理论计算，得到了其优化结构的键长和键角、Mulliken和NBO电荷布居、前沿分子轨道特征与能量及能级差、红外频率等参数．键价计算表明在此阴离子中氧和其反位的氟原子具有最多的负电荷，亲核性最强．
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| 关 键 词： | ^2- 电子结构 DFT计算 键价计算 |
| 文章编号： | 1008-5564（2008）01-0068-04 |
| 收稿时间： | 2007-05-18 |
| 修稿时间： | 2007年5月18日 |
Electronic Structure Calculation and Bond Valence Sum of[NbOF5]2- |
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| ZHU Gang,YAN Zhi-jun,REN Hong-jiang.Electronic Structure Calculation and Bond Valence Sum of[NbOF5]2-[J].Journal of Xi‘an University of Arts & Science:Natural Science Edition,2008,11(1):68-71. |
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| Authors: | ZHU Gang YAN Zhi-jun REN Hong-jiang |
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| Institution: | (Department of Chemistry, Xi＇an University of Arts and Science, Xi＇an 710065, China) |
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| Abstract: | Electronic structure of NbOF5]^2-, the isolated （un-bridged） complex anion, has been studied by two calculation methods of HF and DFT/B3LYP. The stable six-coordinated geometry is obtained. Mulliken and NBO charge distribution, characteristics and energy-differences of frontier molecular orbits, and frequency of IR are also investigated. Bond valence calculation of the anion reveals that the most negative atoms are oxide and trans fluoride ligands and they are the most nueleophilic. |
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| Keywords: | [NbOF5]^2- electronic structure DFT calculations bond valence sum |
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