| Quantitative Structure-Property Relationship Research of Main Group Compounds |
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| 引用本文： | LEI Kelin WANG Zhendong. Quantitative Structure-Property Relationship Research of Main Group Compounds[J]. 武汉理工大学学报(材料科学英文版), 2006, 21(3): 172-173. DOI: 10.1007/BF02840911 |
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| 作者姓名： | LEI Kelin WANG Zhendong |
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| 作者单位： | [1]Chemistry Department, Xiangfan University, Xiangfan 441053, China [2]Wuhan University of Science and Engineering, Wuhan 430074, China |
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| 基金项目： | Funded by the Natural Science and the Education 0ffice Foundation of Hubei Province（ No.2005ABA016 and 2004Q002）. |
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| 摘 要： | New appronches were applied to improve the molecular connectivity indices m^X^τ. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Strncture-Property Relationship （ QSPR ） analysis.
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| 关 键 词： | 主族元素化合物 点连通度拓扑指数 定量构效关系 量子化学 |
| 收稿时间： | 2005-05-24 |
| 修稿时间： | 2006-03-17 |
Quantitative structure-property relationship research of main group compounds |
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| Lei Kelin,Wang Zhendong. Quantitative structure-property relationship research of main group compounds[J]. Journal of Wuhan University of Technology. Materials Science Edition, 2006, 21(3): 172-173. DOI: 10.1007/BF02840911 |
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| Authors: | Lei Kelin Wang Zhendong |
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| Affiliation: | (1) Chemistry Department, Xiangfan University, 441053 Xiangfan, China;(2) Wuhan University of Science and Engineering, 430074 Wuhan, China |
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| Abstract: | New approaches were applied to improve the molecular connectivity indicesmχgu. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Structure-Property Relationship (QSPR) analysis. Funded by the Natural Science and the Education Office Foundation of Hubei Province (No. 2005ABA016 and 2004Q002). |
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| Keywords: | vertex connectivity topological index distance main group compounds QSPR |
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