1J（CH）和1J（CC）核自旋偶合常数的最大重迭对称性分子轨道计算  

Maximum Overlap Symmetry Molecular Orbital and Calculation of ~1J_（CH） and ~1J_（CC） Nuclear Spin-spin Coupling Constants

作　　者：叶世勇[1] 

机构地区：[1]安徽师范大学化学与材料科学学院,安徽芜湖241000

出　　处：《河南师范大学学报（自然科学版）》2010年第3期93-96,共4页Journal of Henan Normal University(Natural Science Edition)

基　　金：国家自然科学基金(20872001);安徽高校省级自然科学重点研究(KJ2008A12ZC)

摘　　要：利用AM1级别上最大重迭对称性分子轨道法及自然杂化轨道方法,计算了系列烃类化合物分子中各原子的电荷分布和杂化轨道组成系数,拟合出计算C-H及C-C偶合常数的简单关系式,计算了各种烃类分子中不同的C-H键和C-C键偶合常数,计算值和实验数据相一致,为计算1JCH和1JCC提供了一种简便直观的方法.By using of the density matrix and the net atomic charges obtained from calculation procedure of the maximum overlap symmetry molecular orbital method under AM1 approximation presented,the natural hybrid orbital procedure has been performed.Further,the correlativity between the calculation results and the nuclear spin-spin coupling constants of the directly bonded C-H and C-C bonds has been obtained.The coupling constants calculated by use of the concrete relationships are all in good agreement with the experimental data.

关 键 词：最大重迭对称性分子轨道 自然杂化轨道 AM1 核自旋偶合常数 

分 类 号：O641[理学—物理化学]