摘要
本文使用Fenske-Hall方法和自然杂化轨道方法,计算了一些烃类化合物中碳原子的自然杂化形式,给出了J_(C-H)和J_(C-C)与碳原子杂化的线性关系式。J_(C-H)=697.5P_(S_CS_H)~2-37.8(Hz);J_(C-C)=516P_(S_CS_C)~2-12.9(Hz)。对卤代甲烷系列化合物的自然杂化的计算表明,其耦合常数值J_(C-H)与碳原子的有效核电荷三次方成正比关系,J_(C-H)=683×(2.9+0.35Q_c)~3×P_(S_CS_H)~2-39.50(Hz)。本文还讨论了影响耦合常数值的因素。
This paper calculated the nature hybridzations of the carbons of a few hydrocarbons with Fenske-Hall method and nature hybrid orbital theory. The linear relationship between the J(C-H) and J(C-C) of the hydrocarbons and hybridzations of C atoms is reported. J(C-H)=697.5P_(S_CS_H)~2-37.8Hz, J(C-C)=516P_(S_CS_H)~2-12.9Hz. The hybridzations of C atoms for methyl halides is a also calculated in this paper. There is a good linear relationship between the J(C-H) of the methyl halides and the third power of the efftective nuclear charge of the carbon atoms. J(C-H)=683(29+0.35Q_c)~3P_(S_HS_C)~2-39.5Hz. The factors which affects coupling constant are discussed.
