| 两种固体席夫碱15N化学屏蔽研究中的分子内氢键作用 |
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| 引用本文： | 郑广,沈联芳.两种固体席夫碱15N化学屏蔽研究中的分子内氢键作用[J].波谱学杂志,1998,15(4):343-346. |
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| 作者姓名： | 郑广 沈联芳 |
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| 作者单位： | 1. 华中师范大学化学系, 武汉 430079;2. 中国科学院武汉物理与数学研究所波谱与原子分子物理国家重点实验室, 武汉 430071;3. Department of Chemistry, University of Surrey, Guildford, Surrey, GU2 5XH, UK |
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| 基金项目： | Project Supported by the National Natural Science Foundation of China |
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| 摘 要： | 应用量子化学基本原理,对两种固体化合物席夫碱类的15N化学位移的分子内氢键效应进行了研究.为简化计算,本文在计算过程中采用一种简化模型.其分子几何结构参数采用优化值.本文结果表明:理论值成功地再现了两种固体化合物的15N化学屏蔽值,证实了15N在分子内氢键形成过程中的屏蔽行为.本文证实当有分子内氢键形成时(大约为0.2nm),15N化学位移向高频区大约移动50ppm.本文结果对理论上定量估计氢键强度可能会有重要作用.
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| 关 键 词： | 量化计算 15N化学位移 席夫碱 氢键 |
| 收稿时间： | 1998-03-05 |
EFFECT OF INTRAMOLECULAR HYDROGEN BONDING ON THE 15 N CHEMICAL SHIELDING OF A SCHIFF BASE IN THE SOLID STATE |
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| Zheng Guang a,Zhan Changguo a,Shen Lianfang b,Ye Chaohui b and Webb G.A c..EFFECT OF INTRAMOLECULAR HYDROGEN BONDING ON THE 15 N CHEMICAL SHIELDING OF A SCHIFF BASE IN THE SOLID STATE[J].Chinese Journal of Magnetic Resonance,1998,15(4):343-346. |
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| Authors: | Zheng Guang a Zhan Changguo a Shen Lianfang b Ye Chaohui b and Webb GA c |
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| Institution: | 1. Department of Chemistry, Central China Normal University, Wuhan 430079;2. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, The Chinese Academy of Sciences, Wuhan 430071;3. Department of Chemistry, University of Surrey, Guildford, Surrey, GU2 5XH, UK |
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| Abstract: | Ab initio calculations of the 15 N chemical shifts are reported for two Schiff bases. The calculations were performed with the gauge invariant atomic orbital (GIAO) quantum chemical approach. Optimized geometrical parameters were used. The predicted results successfully reproduce the observed 15 N shielding values for the two compounds taken in the solid state. It is demonstrated that the calculation reasonably confirms the 15 N chemical shielding behavior due to the formation of an intramolecular hydrogen bond. |
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| Keywords: | Ab initio method 15 N chemical shift GIAO approach Schiff base |
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