New LSER Model Based on Solvent Empirical Parameters for the Prediction and Description of the Solubility of Buckminsterfullerene in Various Solvents

被引：22
|
作者：
Yousefinejad, Saeed [1 ]
Honarasa, Fatemeh [2 ]
Abbasitabar, Fatemeh [3 ]
Arianezhad, Zeinab [4 ]
机构：
[1] Shiraz Univ, Dept Chem, Shiraz, Iran
[2] Islamic Azad Univ, Dept Chem, Shiraz Branch, Shiraz, Iran
[3] Islamic Azad Univ, Marvdasht Branch, Young Researchers Club, Marvdasht, Iran
[4] Islamic Azad Univ, Firuzabad Branch, Dept Chem, Firuzabad, Iran
来源：
JOURNAL OF SOLUTION CHEMISTRY | 2013年 / 42卷 / 08期
关键词：
Fullerene; C-60; solubility; Solvent empirical parameters; LSER; QSPR; SOLVATION ENERGY RELATIONSHIPS; WATER PARTITION-COEFFICIENTS; ORGANIC-SOLVENTS; FULLERENE C-60; NEURAL-NETWORK; PI-STAR; REGRESSION; QSPR; CLASSIFICATION; SCALE;
D O I：
10.1007/s10953-013-0062-2
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Because of the importance of the solubility of buckminsterfullerene, C-60, as the most well-known carbon nanomaterial, a multiparameter linear model is proposed for C-60 solubility in different solvents using solvent empirical parameters. The obtained model covers more than 81 and 87 % of the variance in the training and test sets, respectively. On the other hand, because of the potential of solvent empirical parameters for probing different aspects of the solvent-solute interactions, some information about the solubility of C-60 in solution phase was obtained. The results showed that hydrogen bond donation ability, basicity scale and dispersion interactions were some of the effective parameters for correlating the solubility of C-60 in various solvents.
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页码：1620 / 1632
页数：13
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