卤代甲烷偶合常数~1J_(CH)的研究

Studies on the Coupling Constants ~1J_(CH) of Halogen Substituted Methane

本文介绍了核磁共振中偶合常数的一般表述式。根据所建立的核磁共振偶合常数的计算方法,对卤代甲烷的偶合常数~1J_(CH)进行了研究,所得结果能完满地解释卤代甲烷中^(13)C—~1H偶合常数的变化规律。

A general expression of the coupling constants for the nuclear magnetic resonance has been introduded on the basis of quantum chemistry. A semi-empirical molecular orbital method for calculation of NMR coupling constants has been applied successfully to the halogen substituted methane. The relationship between electronic structures and the coupling constants of halogen substituted methane was discussed in detail.