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Citation: Guo Ming, Zou Jian-Wei, Zhao Wen-Na, Shang Zhi-Cai, Yu Qing-Sen. Relationships between Solvent Molecule Tridimensional Electrostatic Potentials and Solubilities of Fullerene(C₆₀) in Organic Solvents[J]. Acta Physico-Chimica Sinica, ;2003, 19(05): 432-435. doi: 10.3866/PKU.WHXB20030511 shu

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

1.
Department of Chemistry, Zhejiang University, Hangzhou　310027

Received Date: 25 September 2002
Available Online: 15 May 2003

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.
- Solubility;C₆₀;Quantitative structure property relationship(QSPR);　Molecular electrostatic potential;Ab initio
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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