NMR偶合常数的从头算级别自然杂化轨道研究  

STUDIES ON THE NUCLEAR SPIN-SPIN COUPLING CONSTANTS BY USING AB INITIO NATURAL HYBRID ORBITALS

作　　者：叶世勇[1] 湛昌国[2] 

机构地区：[1]安徽师范大学化学系,安徽芜湖241000 [2]华中师范大学化学系,湖北武汉430070

出　　处：《化学研究与应用》2001年第3期244-248,共5页Chemical Research and Application

基　　金：安徽省教委自然科学基金资助项目

摘　　要：为了研究自然杂化轨道计算结果与核自旋偶合常数的相关性 ,本文进行了从头算级别的自然杂化轨道计算。采用STO 3G基组 ,利用Lowdin正交化原子轨道基组下的密度矩阵 ,得到了分子中各原子的杂化轨道、净电荷与13 C H、13 C 13 C键自旋偶合常数1JCH和1JCC之间关系式。The ab initio natural hybrid orbital(NHO) procedure has been performed with STO 3G basis set to study the correlativity between the ab initio NHO calculation results and nuclear spin spin coupling constants.The generalized relationship which involves the contributions of not only the calculated s character of NHO,but also the net atomic charges,have been applied to obtain relationships for calculation of the nuclear spin spin coupling constants of various 13 C H and 13 C 13 C bonds.The coupling constants evaluated by use of these relationships are in good agreement with the experimental data.

关 键 词：自然杂化轨道 从头算 核自旋偶合常数 化学键 碳一氢键 NMR 碳一碳键 

分 类 号：O641.121[理学—物理化学]