| C-H 键和C-C 键核自旋偶合常数的理论研究 |
| |
| 引用本文： | 黄荣谊,叶世勇. C-H 键和C-C 键核自旋偶合常数的理论研究[J]. 波谱学杂志, 2009, 26(3): 327-334 |
| |
| 作者姓名： | 黄荣谊 叶世勇 |
| |
| 作者单位： | 1.安庆师范学院 化学化工学院，安徽 安庆 246003；2.安徽师范大学 化学与材料科学学院，安徽 芜湖 241000 |
| |
| 摘 要： | 利用PM3级别最大重迭对称性分子轨道法和最大键级杂化轨道方法，计算了系列烃类化合物的杂化轨道和电荷分布，拟合出计算C-H及C-C偶合常数的简单关系式. 研究了各种烃类分子中不同的C-H键和C-C键偶合常数，理论计算值和实验数据都较为符合. 进一步验证了直接键连1JCX偶合常数主要取决于偶合作用中的Fermi接触项，为从简单价键理论角度解释和计算1JCH和1JCC提供了一种简便直观的方法.
|
| 关 键 词： | 核自旋偶合常数 最大重迭对称性分子轨道 PM3近似 最大键级杂化轨道 |
| 收稿时间： | 2009-02-04 |
| 修稿时间： | 2009-03-19 |
A Theoretical Study on Nuclear Spin-Spin Coupling Constants of C-X (X=H, C) Bonds |
| |
| HUANG Rong-yi,YE Shi-yong. A Theoretical Study on Nuclear Spin-Spin Coupling Constants of C-X (X=H, C) Bonds[J]. Chinese Journal of Magnetic Resonance, 2009, 26(3): 327-334 |
| |
| Authors: | HUANG Rong-yi YE Shi-yong |
| |
| Affiliation: | 1.School of Chemistry and Chemical Industry, Anqing Teachers College, Anqing 246003, China; 2.College of Chemistry and Material Science, Anhui Normal University, Wuhu 241000, China |
| |
| Abstract: | A theoretical model for calculating the nuclear spin-spin coupling constants of the directly-boned C-H and C-C bonds was formulated using the s-character of the hybrid orbitals and the atomic net charges as the variables.The model was applied to calculate 1JCX(X=C,H) of a number of hydrocarbons based on the maximum overlap symmetry molecular orbital(MOSMO) method under PM3 approximation and the maximum bond order hybrid orbital(MBOHO) procedure.The calculated values were found to be in good agreement with t... |
| |
| Keywords: | nuclear spin-spin coupling constant maximum overlap symmetry molecular orbital PM3 approximation maximum bond order hybrid orbital |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《波谱学杂志》浏览原始摘要信息 |
|
点击此处可从《波谱学杂志》下载全文 |
