| 饱和烷烃的热力学性质与分子结构的拓扑相关性研究 |
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| 引用本文： | 安红钢,吴冬青. 饱和烷烃的热力学性质与分子结构的拓扑相关性研究[J]. 兰州大学学报(自然科学版), 2000, 36(2): 77-83 |
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| 作者姓名： | 安红钢 吴冬青 |
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| 作者单位： | 张掖师范高等专科学校,化学系,甘肃,张掖,734000 |
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| 基金项目： | 甘肃省教委!(976-06)资助项目 |
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| 摘 要： | 根据拓扑学原理，运用图论方法，以计算机为工具，对饱和烷烃的分子结构信息进行处理，定义了一个表征分子结构信息的内聚力指数Ｆ，并和拓扑指数，Ｗ，Ｐ一道，应用于微观结构与物性关系的研究之中，与饱和烷烃的热力学性质进行关联拟合，给出了相 的定量关系式，利用所得公式能够直接由分子结构信息预测饱和烷烃的热力学性质。
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| 关 键 词： | 饱和烷烃 热力学性质 分子结构 拓扑相关性 |
Studies on the Relationship between Thermodynamical Properties of Alkanes and Their Molecular Structures by Using Molecular Topology |
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| An Honggang,Wu Dongqing. Studies on the Relationship between Thermodynamical Properties of Alkanes and Their Molecular Structures by Using Molecular Topology[J]. Journal of Lanzhou University(Natural Science), 2000, 36(2): 77-83 |
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| Authors: | An Honggang Wu Dongqing |
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| Abstract: | Based on the fundamentals of topology and by using the graphic method and the computer as tools, the information of the molecular structure of alkanes was analyzed, and the cohesive index F was defined and used together with the topological indexes W and P. Connected in an imitative way with thermodynamical properties of alkanes, the relationship between the microstructure and the physical properties was studied, and the related formula of fixed quantity was given, thus leading directly to the prediction of thermodynamical properties of alkanes from the information of molecular structure. |
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| Keywords: | molecular topology topological index alkanes thermodynamical properties |
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