| 烷烃总化学位移与分子结构之问定量关系的研究 |
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| 引用本文： | 王克强 冯瑞英. 烷烃总化学位移与分子结构之问定量关系的研究[J]. 宁夏大学学报(自然科学版), 2004, 25(2): 155-158 |
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| 作者姓名： | 王克强 冯瑞英 |
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| 作者单位： | [1]洛阳师范学院化学系，河南洛阳471022 [2]洛阳市第一高级中学，河南洛阳471002 |
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| 摘 要： | 根据分子结构的特点，探讨了烷烃^13c总化学位移(Chemical Shift Sum，CSS)与其分子结构之间的关系．通过用距离矩阵表征分子结构的特性，提出了一种直接根据分子结构信息计算烷烃CSS的方法．对72种烷烃的计算结果表明，计算值与实验值之间的一致性令人满意，平均误差为1．78％，计算精度优于文献方法．该方法的提出，不仅在一定程度上揭示了烷烃CSS的变化规律，而且提供了一种计算烷烃CSS的有效方法．
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| 关 键 词： | 烷烃 化学位移 拓扑指数 结构性能定量关系 |
| 文章编号： | 0253-2328(2004)02-0155-04 |
| 修稿时间： | 2003-09-26 |
Studies on the Quantitative Relation between Chemical Shift Sum of ~(13)C NMR in Alkanes and Their Molecular Structures |
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| Wang Keqiang,Feng Ruiying. Studies on the Quantitative Relation between Chemical Shift Sum of ~(13)C NMR in Alkanes and Their Molecular Structures[J]. Journal of Ningxia University(Natural Science Edition), 2004, 25(2): 155-158 |
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| Authors: | Wang Keqiang Feng Ruiying |
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| Affiliation: | Wang Keqiang~1,Feng Ruiying~2 |
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| Abstract: | Based on the chemical topology and characteristics of molecular structure, studies were made on the quantitative relation between ~(13)C NMR of chemical shift sum (CSS) and the molecular structure of alkane, and a new method was developed that can be used to calculate the CSS of alkanes. The results showed that the predicted CSS are agreed with the experimental data satisfactorily, the mean relative deviation was 1.78% for 72 alkanes, which was less than that of the existing method. |
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| Keywords: | alkane chemical shift sum topological index QSPR |
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