直接键链13C-1H的核自旋偶合常数的理论研究

波谱学杂志

直接键链¹³C-¹H的核自旋偶合常数的理论研究

李永健，万坚，湛昌国*

华中师范大学化学学院，湖北武汉 430079

收稿日期:2003-01-07 修回日期:2003-03-17 出版日期:2003-09-05 发布日期:2003-09-05
作者简介:李永健（1963-），男，广西荔蒲人，硕士，副教授，从事量子化学专业. *通讯联系人: 湛昌国,Tel: 027-67867963，E-mail: zhan@ccnu.edu.cn
基金资助:
国家教育部高等学校骨干教师资助计划和波谱与原子分子物理国家重点实验室基金资助项目.

A THEORETICAL STUDY ON C-H NUCLEAR SPIN-SPIN COUPLING CONSTANTS

LI Yong-jian, WAN Jian, ZHAN Chang-guo*

College of Chemistry, Central China Normal University, Wuhan 430079, China

Received:2003-01-07 Revised:2003-03-17 Online:2003-09-05 Published:2003-09-05
About author:*Correspondence author: Zhan Chang-guo, Tel: 027-67867963, E-mail:zhan@ccnu.edu.cn
Supported by:
国家教育部高等学校骨干教师资助计划和波谱与原子分子物理国家重点实验室基金资助项目.

摘要/Abstract

摘要：

用一种计算直接键链原子核自旋偶合常数¹J_A-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¹J_C-H的核自旋偶合常数，计算值与实验值吻合的较好, 说明该统一的半经验关系式既可适用于非环状分子又可适用于环状分子化合物体系的直接键链原子的核自旋偶合常数¹J_C-H计算.

关键词: 核磁共振, 核自旋偶合常数¹J_C-H, s成份, 净电荷, 回归分析

Abstract:

Based on ab initio HF/6-31G* calculations and the subsequent natural bond orbital analysis, a generalized semiempirical relationship has been tested t
o calculate C-H nuclear spin-spin coupling constants. It is demonstrated that the generalized relationship satisfactorily reproduces experimental ¹J_C-H values for both cyclic and non-cyclic molecules.

Key words: NMR, nuclear spin-spin coupling constant, s character, net atomic charge, correlation analysis

中图分类号:

O482.53

李永健，万坚，湛昌国*. 直接键链¹³C-¹H的核自旋偶合常数的理论研究[J]. 波谱学杂志.

LI Yong-jian, WAN Jian, ZHAN Chang-guo*. A THEORETICAL STUDY ON C-H NUCLEAR SPIN-SPIN COUPLING CONSTANTS[J]. Chinese Journal of Magnetic Resonance.

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直接键链¹³C-¹H的核自旋偶合常数的理论研究

A THEORETICAL STUDY ON C-H NUCLEAR SPIN-SPIN COUPLING CONSTANTS

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