卤代甲烷系列谱学性质与结构关系的研究  

STUDIES ON THE RELATIONSHIP BETWEEN THE SPECTRAL PROPERTIES AND MOLECULAR STRUCTURE IN THE HALOMETHANES

作　　者：胡振明[1] 刘范[2] 

机构地区：[1]湖北师范学院化学系 [2]华中师范大学化学系

出　　处：《波谱学杂志》1990年第1期109-114,共6页Chinese Journal of Magnetic Resonance

摘　　要：本文借助最大重迭杂化轨道理论研究了卤代甲烷系列分子的NMR自旋-自旋偶合常数和核四极偶合常数与结构的关系。较明确地反映了化学键性质和取代基对分子谱学性质的影响。The maximum overlap method was used to study the relationship between the spectral properties and molecular structure in the halomethanes. Based on the theoretical analysis and comparative studies, the excellent linear relationship between the s-character of carbon in carbon-hydrogen bond and the NMR spin-spin coupling constants, nuclear quadrupole coupling constants were obtained. The results are in good agreement with the experimental values.

关 键 词：最大重迭方法 轨道成份 自旋-自旋偶合常数 卤代甲烷系列 谱学性质 结构 NMR 

分 类 号：O623.21[理学—有机化学] O482.532[理学—化学]