| 直接键连原子间的NMR偶合常数的自然杂化轨道研究——Ⅰ.~(13)C—H核自旋偶合常数~1J_(~(13)C-H) |
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| 引用本文： | 胡振明,湛昌国.直接键连原子间的NMR偶合常数的自然杂化轨道研究——Ⅰ.~(13)C—H核自旋偶合常数~1J_(~(13)C-H)[J].结构化学,1993(3). |
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| 作者姓名： | 胡振明 湛昌国 |
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| 作者单位： | 湖北师范学院化学系，华中师范大学化学系 黄石 435002，武汉 430070 |
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| 基金项目： | 国家自然科学基金，湖北省教委科研基金 |
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| 摘 要： | 利用CNDO/2分子轨道方法和自然杂化轨道方法,计算了一系列碳氢化合物和含杂原子的碳氢化合物的自然杂化轨道。在此基础上,得到了计算~(13)C—H偶合常数~1J13_(C-H)的简单关系式。对75种不同化学环境下的~1J13_(C-H)的计算结果表明,无论是碳氢化合物系列,还是含杂原子的碳氢化合物系列,计算值与已知实验值都较为吻合。本文还对计算结果作了较详细的讨论。
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The Study of the Nuclear Spin-Spin Coupling Constants Between Directly Bonded Atoms by Natural Hybrid Orbitals Ⅰ. ~(13)C-H Nuclear Spin-Spin Coupling Constants ~1J~(13)c-H |
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| Abstract: | Based on the CNDO/2-SCF-MO calculation and the natural hybrid orbitals scheme, a cor-relativity study on the relationship of nuclear spin-spin coupling constants and s-eharacters of natural hybrid orbitals between directly bonded atoms is reported in this paper. The obtained relationship was applied to calculate 1JCH values of 75 different chemical environments. The calculated results are in good agreement with the experimental data not only for a series of unsubstituted hydrocarbons, but also for a series of hetero-substituted hydrocarbons. These result were discussed in detail. |
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