| N=N双键及N=C双键的核自旋偶合常数的最大键级杂化轨道研究 |
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| 引用本文： | 李永健.N=N双键及N=C双键的核自旋偶合常数的最大键级杂化轨道研究[J].华中师范大学学报(自然科学版),1999,33(4):561-563. |
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| 作者姓名： | 李永健 |
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| 作者单位： | 华中师范大学化学系!武汉430079 |
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| 摘 要： | 前文［１～３］阐述了利用直接键连原子间核自旋偶合常数１ＪＡＢ与原子的杂化轨道Ｓ成份和原子净电荷之间的如下线性关系：１ＪＡＢ＝ＫＡＢ（Ｓ％）Ａ（Ｓ％）Ｂ＋（ＫＡＱＡ＋ＬＡ）（Ｓ％）Ａ＋（ＫＢＱＢ＋ＬＢ）（Ｓ％）Ｂ＋ＬＡＢ．（１）计算了Ｎ－Ｂ键的偶合常数１ＪＮＢ得到了较好的结果．在此基础上，本文进一步将（１）式应用于讨论Ｎ＝Ｎ双键及Ｎ＝Ｃ双键的偶合常数１ＪＮ＝Ｎ和１ＪＮ＝Ｃ．１计算结果利用与前文相同的最大键级杂化轨道方法和ＭＮＤＯ方法，对一系列的含有Ｎ＝Ｎ双键，Ｎ＝Ｃ双键的化合物分别进行了计算，计算…
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| 关 键 词： | 杂化轨道 氮氮双键 氮碳双键 核自旋偶合常数 |
The study of maximum bond order hybrid orbital in calculation the spin-spin coupling constants of N=N bond and N=C bond |
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| Li Yongjian.The study of maximum bond order hybrid orbital in calculation the spin-spin coupling constants of N=N bond and N=C bond[J].Journal of Central China Normal University(Natural Sciences),1999,33(4):561-563. |
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| Authors: | Li Yongjian |
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| Abstract: | The general relationship for calculating indirect nuclear spin spin coupling constants of 1 J N=N and 1 J N=C has been derived. The coupling constants are mainly affected by bond polarization and hybridization of bonding atoms.The coupling constants evaluated by use of these concrete ralationships are in good agreement with the experimented data. |
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| Keywords: | the coupling constant maximum bond order hybrid orbital net atomic charge |
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