| 链烃标准熵的边价拓扑研究 |
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| 引用本文： | 冯长君,沐来龙.链烃标准熵的边价拓扑研究[J].北京化工大学学报(自然科学版),2005,32(6):57-60. |
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| 作者姓名： | 冯长君 沐来龙 |
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| 作者单位： | 徐州师范大学,化学系,江苏,徐州,221116;徐州师范大学,化学系,江苏,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学基金 |
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| 摘 要： | 由顶点i与j形成边k的特征值(δk)：δk=4.96/(χp,i+χp,j)，链烃中边j的边价δVj定义为与边j相邻边的δk值之和。在分子图的邻接矩阵基础上，定义新的边价连接性指数（mF′）及其逆指数（mF′）。使用其中的0F，1F，0F′，1F′与228种链烃（含157种链烷烃，71种不饱和烃）标准熵(SmΘ)的复相关因数为0.999，计算值与实验值基本吻合。优于Thinh基团加和法的估算结果。
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| 关 键 词： | 边价连接性指数 标准熵 链烃 定量结构-性质相关(QSPR) |
| 收稿时间： | 2004-11-11 |
| 修稿时间： | 2004年11月11日 |
Edge valence topological study on standard entropies of chain hydrocarbons |
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| FENG Chang-jun,MU Lai-long.Edge valence topological study on standard entropies of chain hydrocarbons[J].Journal of Beijing University of Chemical Technology,2005,32(6):57-60. |
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| Authors: | FENG Chang-jun MU Lai-long |
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| Institution: | Department of Chemistry, Xuzhou Normal University, Jiangsu Xuzhou 221116, China |
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| Abstract: | Edge k is formed from vertex i and j, and the eigenvalue δk i s de fined as:δk =4.96/(χp,i+χp,j). The edge valence δVj of edge j is defined as the sum of δk (edge k is border upon e dge j). Based on the adjacency matrix of molecular graph, the new edge valence connectivity index mF and it’s athwart index mF′were define d in this paper. Among them, 0F, 1F, 0F', 1F' were related with the standard entropies of 228 chain hydrocarbons (157 paraffin hydro carbons, 71 unsaturated hydrocarbons), and the correlation coefficient R was 0.999. The calculated value is agreed with the experimental value and it is better than that calculated by Thinh’s group adding. |
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| Keywords: | edge valence connectivity index standard entropies chain hydrocarbons quantitative structure-property relationship(QSPR) |
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