摘要
在前文工作的基础上，本文结合ＭＮＤＯ 分子轨道方法和最大键级杂化轨道方法研究得到了计算苯及其取代物中孪位偶合常数２ＪＣＣＨ的多元级性关系式．对３１ 个苯及其取代物中孪位偶合常数进行计算的结果表明，计算值与实验值能够较好地吻合．这一研究再次验证了２ＪＣＣＨ值主要是由成键原子的轨道杂化作用，键极性。
The generalized relationship which correlates the geminal coupling constants with the hybrid orbitals, net atomic charges, bond lengths and bond angles had been employed to obtain one concrete relationship for calculation of the geminal coupling constants \{\}\+2 J \-\{C\-aC\-bH\} in aromatic systems. The geminal coupling constants evaluated by use of the concrete relationship are in good agreement with the experimental data, which shows that the generalized relationship is feasible for elucidating the geminal coupling constants \{\}\+2 J \-\{C\-aC\-bH\} in aromatic systems. \;
出处
《波谱学杂志》
CAS
CSCD
北大核心
1999年第2期149-153,共5页
Chinese Journal of Magnetic Resonance
基金
国家自然科学基金
国家教委基金资助项目
关键词
孪位偶合常数
杂化轨道
苯
取代物
MNDO轨道
Geminal coupling constants, Hybrid orbitals, Orbital characters, Net atomic charges.
