Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (05): 432-435.doi: 10.3866/PKU.WHXB20030511

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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

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