利用量子化学计算研究^(31)P化学位移

Quantum Chemistry Calculation of ^(31)P Chemical Shifts

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.

Quantum chemistry calculations were performed on six phosphorus compounds to calculate the chemical shift of ^31 p. 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.