直接键链^1JC-H的核自旋偶合常数的理论计算  

A theroretical calculation on C-H nuclear spin-spin coupling constants

作　　者：李永健[1] 万坚[1] 陈喜[1] 湛昌国[1] 

机构地区：[1]华中师范大学化学学院,武汉430079

出　　处：《华中师范大学学报（自然科学版）》2008年第4期592-596,619,共6页Journal of Central China Normal University：Natural Sciences

摘　　要：用一种计算直接键链原子核自旋偶合常数1JA-B的统一的半经验关系式,研究了各种代表性的环状分子及非环状分子的1JC-H的核自旋偶合常数,计算值与实验值吻合得很好,且该类非环状分子不同方法得到的杂化轨道S成分及净电荷都有较好的线性关系.不管是何种方法得到的S成分及净电荷,该统一的半经验关系式可适用于各类化合物体系的直接键链原子的核自旋偶合常数1JC-H计算.Based on ab initio HF/6-31G^＊ calculation and the subsequent natural bond orbital analysis, a generalized semiempirical relationship has been tested to calculate C-H nuclear spin-spin coupling constants. That the generalized relationship satisfactorily reproduces experimental ^1JC-H values for both cyclic and non-cyclic molecules. There is a good correlation analysis about the S character of hybrid orbitals and net atomic charge got by different means. It is demonstrated that the generalized relationship satisfactorily reproduces experimental ^1JC-H values for both cyclic and non-cyclic .

关 键 词：核自旋偶合常数 S成份 净电荷 

分 类 号：O641.1[理学—物理化学]