| 苯及其取代物中孪位偶合常数2JCCH的最大键级杂化轨道研究 |
| |
| 引用本文： | 万坚,湛昌国.苯及其取代物中孪位偶合常数2JCCH的最大键级杂化轨道研究[J].波谱学杂志,1999,16(2):145-149. |
| |
| 作者姓名： | 万坚 湛昌国 |
| |
| 作者单位： | 华中师范大学化学系, 武汉 430079 |
| |
| 基金项目： | 国家自然科学基金，国家教委基金资助项目 |
| |
| 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,键长和键角等结构因素所决定.
|
| 关 键 词： | 核自旋-自旋偶合 孪位偶合常数 杂化轨道 轨道成份 净电荷 |
| 收稿时间： | 1997-12-05 |
MAXIMUM BOND ORDER HYBRID ORBITAL CALCULATIONS OF THE GEMINAL COUPLING CONSTANTS 2JCCH IN AROMATIC SYSTEMS |
| |
| Wan Jian,Zhan Changguo.MAXIMUM BOND ORDER HYBRID ORBITAL CALCULATIONS OF THE GEMINAL COUPLING CONSTANTS 2JCCH IN AROMATIC SYSTEMS[J].Chinese Journal of Magnetic Resonance,1999,16(2):145-149. |
| |
| Authors: | Wan Jian Zhan Changguo |
| |
| Institution: | Department of Chemistry, Central China Normal University, Wuhan 430079 |
| |
| Abstract: | 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. |
| |
| Keywords: | Geminal coupling constants Hybrid orbitals Orbital characters Net atomic charges |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《波谱学杂志》浏览原始摘要信息 |
| 点击此处可从《波谱学杂志》下载免费的PDF全文 |
