不同算法原子电荷下的1J CH 理论计算

波谱学杂志

不同算法原子电荷下的¹J _CH 理论计算

薛晨，徐衡*

安庆师范学院化学化工学院，功能配合物安徽省重点实验室，安徽安庆 246011

收稿日期:2013-08-30 修回日期:2014-07-18 出版日期:2014-09-05 发布日期:2014-09-05
作者简介:薛晨(1990-)，女，安徽安庆人，硕士研究生，有机化学专业． *通讯联系人：徐衡，电话：0556-5500090， E-mail：xuheng@aqtc.edu.cn.
基金资助:
安徽高校省级自然科学基金重点资助项目(KJ2010A2229)．

Theoretical Calculation of 1JCH Based on Atom Charges

XUE Chen，XU Heng*

Anhui Key Laboratory of Functional Coordination Compounds, School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing 246011, China

Received:2013-08-30 Revised:2014-07-18 Online:2014-09-05 Published:2014-09-05
About author:*Corresponding author：XU Heng, Tel: 0556-5500090, E-mail: xuheng@aqtc.edu.cn.
Supported by:
安徽高校省级自然科学基金重点资助项目(KJ2010A2229)．

摘要/Abstract

摘要：

用一种计算直接键连原子核自旋耦合常数的半经验公式，结合量子化学计算得到的32 种有机分子稳定几何构型的7 种不同算法下的原子电荷，探究原子电荷算法的不同对¹J_CH理论计算的影响，拟合出基于7 种原子电荷的耦合常数计算公式，并利用拟合公式对5种分子进行了检验．计算结果表明拟合的32 种分子及检验的5 种分子的耦合常数的计算值均与实验值较好的符合，拟合得到的基于7 种原子电荷的计算公式均可以对其他分子体系的耦合常数进行预测．另外，计算结果同样显示原子电荷算法的不同对1JCH 理论计算值有一定的影响却不显著，其中基于电荷均衡方法电荷(QEq)得出的耦合常数计算值与实验值的偏差较其它6 种原子电荷的小，结果更可靠．

关键词: 原子电荷, 核自旋耦合常数, 量子化学计算, s 成分

Abstract:

In this study, we calculate atomic net charge of 32 compounds using quantum chemical calculation. A generalized semiempirical relationship was used to compute the nuclear spin-spin coupling constants in these compounds. The obtained semiempirical relationship was then validated using 5 compounds as the test set. The computed results of the 32 training compounds and the 5 test compounds were all in good agreement with the experimental data. It was concluded that semiempirical relationship obtained in this study can be applied to calculate nuclear spin-spin coupling constants and that atomic net charge calculated by charge equilibration method (QEq) provides more reliable results than other parameters.

Key words: atomic net charge, nuclear spin-spin coupling constant, quantum chemical calculation, s-character

中图分类号:

O641.12

薛晨，徐衡*. 不同算法原子电荷下的¹J _CH 理论计算[J]. 波谱学杂志.

XUE Chen，XU Heng*. Theoretical Calculation of 1JCH Based on Atom Charges[J]. Chinese Journal of Magnetic Resonance.

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不同算法原子电荷下的¹J _CH 理论计算

Theoretical Calculation of 1JCH Based on Atom Charges

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