物理化学学报 >> 2003, Vol. 19 >> Issue (05): 432-435.doi: 10.3866/PKU.WHXB20030511

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基于三维静电势参数研究C60溶解性的构效关系

郭明;邹建卫;赵文娜;商志才;俞庆森   

  1. 浙江大学化学系,杭州　310027
  • 收稿日期:2002-09-25 修回日期:2002-12-09 发布日期:2003-05-15
  • 通讯作者: 邹建卫 E-mail:jwzou@css.zju.edu.cn

Relationships between Solvent Molecule Tridimensional Electrostatic Potentials and Solubilities of Fullerene(C60) in Organic Solvents

Guo Ming;Zou Jian-Wei;Zhao Wen-Na;Shang Zhi-Cai;Yu Qing-Sen   

  1. Department of Chemistry, Zhejiang University, Hangzhou　310027
  • Received:2002-09-25 Revised:2002-12-09 Published:2003-05-15
  • Contact: Zou Jian-Wei E-mail:jwzou@css.zju.edu.cn

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摘要： 在量子化学从头算基础上,对一系列溶剂化合物分子进行了结构优化和三维静电势参数计算,运用多元线性回归分析和神经网络方法对C60在121种不同溶剂的溶解性与计算的结构参数进行了构效关系研究.用建立起来的QSPR 关系式对15种不同结构类型溶剂进行了预测,并阐述了C60溶质与不同溶剂之间的相互作用,获得了满意的结果.

关键词: 溶解性, C60, 定量结构-性质关系(QSPR), 分子静电势, 从头算

Abstract: Ab initio optimizations at HF/6-31G* level and subsequent electrostatic potential calculations have been performed for a group of 121 solvent molecules. High-level correlation of solubilities of fullerence (C60) in organic solvents with the theoretical descriptors of solvents have been obtained. The results also demonstrate that the solubilities of fullerence (C60) can be predicted better with the selective parameters, and the results obtained by neural network are superior to that by multiple regression.

Key words: Solubility, C60, Quantitative structure property relationship(QSPR), 　Molecular electrostatic potential, Ab initio