| 利用量子化学计算研究31P化学位移 |
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| 引用本文： | 吕海婷,余晟,金春雪,袁航.利用量子化学计算研究31P化学位移[J].信阳师范学院学报(自然科学版),2012,25(3):305-308. |
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| 作者姓名： | 吕海婷 余晟 金春雪 袁航 |
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| 作者单位： | 信阳师范学院化学化工学院,河南信阳,464000 |
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| 基金项目： | 教育部科学技术研究重点项目(210129);河南省教育厅自然科学研究计划项目(2011B180050) |
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| 摘 要： | 应用量子化学计算方法对6种磷化合物的31P进行了化学位移的计算,并与文献值进行比较.充分考虑了基组对计算结果的影响,并且分析了电子相关效应对磷化学位移的影响.计算结果表明,对非氢类原子添加两个以上d轨道可以大大提高计算结果的精确度.在MP2/6-31++g(3df,2p)级别下,所有5个化合物的计算化学位移值与文献值都非常吻合.
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| 关 键 词： | 化学位移 基组 31P 电子相关效应 二级微扰法 |
Quantum Chemistry Calculation of 31P Chemical Shifts |
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| LU Hai-ting
,
YU Sheng
,
JIN Chun-xue
,
YUAN Hang.Quantum Chemistry Calculation of 31P Chemical Shifts[J].Journal of Xinyang Teachers College(Natural Science Edition),2012,25(3):305-308. |
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| Authors: | LU Hai-ting YU Sheng JIN Chun-xue YUAN Hang |
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| Institution: | (College of Chemistry and Chemical Engineering,Xinyang Normal University,Xinyang 464000,China) |
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| Abstract: | Quantum chemistry calculations were performed on six phosphorus compounds to calculate the chemical shift of 31P.The results were compared with the experimental data of references.In order to analyze the influence factors,basis set and electron correlation effects were considered in the chemical shift calculations.The calculated results indicated that two or more d orbital functions are important for the non-hydrogen atoms.The calculated chemical shifts at MP2/6-31+ +g(3df,2p) level coincide well with the corresponding experimental data of references. |
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| Keywords: | Chemical shift basis set 31P electron correlation effects MP2 |
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