C-P(Ⅲ)键核自旋耦合常数的理论研究

A theoretical study of nuclear spin-spin coupling constants of C-P bonds

利用自然杂化轨道,以从头算级别的理论计算方法,选择较小基组STO-3G,研究了C-P(Ⅲ)键的核自旋耦合常数,并用三种化合物进行检验,理论计算值较好地与文献值相符合.

Ab initio natural hybridized orbital method with STO-3G basis set has been applied to study nuclear spin-spin coupling constants of C-P bonds, by which a general equation is set up. Furthermore, three compounds are chosen to test the equation, and the results are basically consistent with the experimental values.