卤代硅烷分子的杂化轨道及结构与性质的关系研究  

STUDY ON THE HYBRID ORBITALS AND THE RELATIONSHIP BETWEEN THE PROPERTIES AND MOLECULAR STRUCTURE IN THE HALOSILANES

作　　者：胡振明[1] 

机构地区：[1]湖北师范学院化学系,黄石市435002

出　　处：《化学研究与应用》1991年第3期53-58,共6页Chemical Research and Application

摘　　要：本文利用最大重迭方法,在分别考虑卤素配体的杂化及中央原子Si的d轨道杂化的基础上,计算了卤代硅烷系列分子实验构型下的杂化轨道,研究了卤代硅烷分子的NMR自旋偶合常数,IR伸缩频率和基团电负性与轨道成份的关系,较明确地反映了这类分子的化学键性质对分子谱学性质的影响。The maximum ovcrlap method was used to calculate the s-p-d hybrid orbitals of halosilanes. The calculations were performed in two different choices of halogen functions: (1) pure np. orbitals, (2) np. orbitals plus fractional s-character. Based on the theoretical analysis and comparative study, Excellent linear relationship between the s-character of silicon in silicon-hydrogen bond and the NMR spin-spin coupling constants, IR stretching frequencies and group electronegativities were obtained.

关 键 词：最大重迭法 杂化轨道 S轨道成份 

分 类 号：O6[理学—化学]