摘要
在前文工作的基础上,结合MNDO/EHMO分子轨道方法和自然杂化轨道方法,具体计算了CC键和CP键的核自旋偶合常数.计算结果表明,1JCC和1JCP主要由成键原子的轨道杂化作用和键极性这两种结构因素所决定.为从简单价键理论角度解释和计算1JCC和1JCP值提供了简便直观的方法.
The novel generalized correlation of the nuclear spin spin coupling constants with the atomic hybrids and net charges is employed to give new concrete relationships for calculating the directly bonded carbon carbon and carbon phosphorus coupling constants by use of the natural hybrid orbital procedure together with the MNDO/EHMO calculation. The calculated values are well in agreement with the experimental data, which suports the idea that the hybridization and bond polarity, and the Fermi contact term are dominant factors in determining carbon carbon and carbon phosphorus spin spin coupling constants across one bond. Thus one is able to interpret and calculate the\ 1J CC and\ 1J CP values based on the simple valence bond theory.
出处
《波谱学杂志》
CAS
CSCD
北大核心
1998年第1期45-55,共11页
Chinese Journal of Magnetic Resonance
基金
国家自然科学基金
国家教委基金
关键词
核自旋
自旋偶合
轨道成份
原子
键连
Nuclear spin spin coupling, Coupling constants, Hybrid orbitals, s Characters, Net atomic charges