| 链烷烃偏心因子的定量构效关系研究 |
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| 引用本文： | 秦正龙,高礼久.链烷烃偏心因子的定量构效关系研究[J].井冈山大学学报（自然科学版）,2011(1):42-44. |
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| 作者姓名： | 秦正龙 高礼久 |
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| 作者单位： | 徐州师范大学化学化工学院; |
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| 基金项目： | 江苏省高校自然科学基金项目(08KJD610003) |
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| 摘 要： | 基于Wiener指数建立调和拓扑指数H,并用H、路径数P2与链烷烃的偏心因子ω进行关联,其二元线性相关系数为0.9986,计算值与实验值很好吻合,平均误差仅为0.0025.所建模型相关性高、稳定性好、预测能力强.
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| 关 键 词： | 调和拓扑指数 路径数 偏心因子 链烷烃 |
QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP OF ECCENTRIC FACTOR OF CHAIN ALKANE |
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| QIN Zheng-long,GAO Li-jiu.QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP OF ECCENTRIC FACTOR OF CHAIN ALKANE[J].Journal of Jinggangshan University(Natural Sciences Edition),2011(1):42-44. |
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| Authors: | QIN Zheng-long GAO Li-jiu |
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| Institution: | QIN Zheng-long,GAO Li-jiu(School of Chemistry & Chemical Engineering,Xuzhou Normal University,Xuzhou,Jiangsu 221116,China) |
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| Abstract: | Based on the Wiener index,a harmonic topological index H is proposed.Furthermore,a quantitative relationship model between the eccentric factor ω and H,path number P2 of chain alkane is established by the multiple linear regression method.The correlation coefficient is 0.9986.The absolute average deviation between calculated values and experimental data is 0.0025 for 51 chain alkenes,and the estimated results are all better than the relevant achievements of literatures.The model has a high correlativity,fine stability and precise predictability. |
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| Keywords: | harmonic topological index path number eccentric factor chain alkanet |
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