| 直接键连原子间的NMR偶合常数的自然杂化轨道研究——Ⅱ.C—C核自旋偶合常数~1J_(~(13)C—~(13)C) |
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| 引用本文： | 湛昌国,胡振明.直接键连原子间的NMR偶合常数的自然杂化轨道研究——Ⅱ.C—C核自旋偶合常数~1J_(~(13)C—~(13)C)[J].结构化学,1993(3). |
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| 作者姓名： | 湛昌国 胡振明 |
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| 作者单位： | 华中师范大学化学系，湖北师范学院化学系 武汉 430070，黄石 435002 |
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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： | 在前文工作的基础上,本文利用CNDO/2分子轨道方法和自然杂化轨道方法,给出了计算一些化合物中碳—碳单键和碳—碳多重键的核自旋偶合常数~1J13的线性关系式。对32种不同碳—碳键偶合常数的计算结果表明,计算值与已知实验值相吻合。本文还对计算结果及影响偶合常数的因素作了相应的讨论。
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The Study of the Nuclear Spin-Spin Coupling Constants between Directly Bonded Atoms by Natural Hybrid Orbitals Ⅱ. ~(13)C-~(13)C Nuclear Spin Spin Coupling Constants ~1/~(13)c-~(13)c |
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| Abstract: | Based on the CNDO/2-SCF-MO calculation and the natural hybrid orbitals scheme, the simple relationships between nuclear spin-spin coupling constants 1J13c-13c and the s-characters of natural hybrid orbitals of C atoms are reported in this paper. It is shown that the calculated results for 32 different 1JcCc values are in good agreement with the experimental data. Some discussions of the calculated results and the factors which affect the coupling constants are also reported. |
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