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

作　　者：刘芳玲[1] 王莹[1] 丁涪江[1] 吴雪梅[1] 赵颖[1] 廖显威[1] 

机构地区：[1]四川师范大学化学学院,成都610066

出　　处：《西南民族大学学报（自然科学版）》2003年第6期681-683,共3页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：国家自然科学基金重点项目(20134020);四川省教委重点科研项目资助课题

摘　　要：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.

关 键 词：C-P(III)核自旋耦合常数 自然杂化轨道 从头算级别 核磁共振 NMR谱 

分 类 号：O482.532[理学—固体物理] O641.12[理学—物理]