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Theoretical Analyses of Solvent Polarity Scales Using Molecular Surface Electrostatic Potentials
Zou Jianwei,Shang Zhicai,Yu Qingsen
Author NameAffiliation
Zou Jianwei Department of Chemistry, Zhejiang University, Hangzhou 310027 
Shang Zhicai Department of Chemistry, Zhejiang University, Hangzhou 310027 
Yu Qingsen Department of Chemistry, Zhejiang University, Hangzhou 310027 
Abstract:
ab intio calculations for a group of 59 solvent molecules have been performed at HF/6-31G* level, linear correlation of five polarity scalesETN,π*, Py, SPPandS’of these sol-vents to electrostatic potential quantities calculated on molecular surface,Πandσtot2, have been es-tablished by using multiple regression. Comparisons have also been made between present analyses and those ones derived from correlation the polarity scales to the theoretical thermodynamic re-sults. It follows thatS’should be a good global solvent polarity scale,ETNis not appropriate to be used to describe the polarity of protic solvents, whileπ*andSPPare not good polarity descriptors for the aromatic and polychlorinated solvents.
Key words:  Molecular electrostatic potential, Polarity, ab initio calculation
FundProject:国家自然科学基金资助项目(29633020)
基于分子表面静电势参数分析溶剂的极性性质
邹建卫,商志才,俞庆森
摘要:
用理论计算导出的分子表面静电势参数∏和б2tot对一系列溶剂的五种极性指标ETN、π*、Py、SPP和S'进行了相关分析,与Catalan的理论热力学分析结果进行了比较.结果显示:S'是一个适用性很好的溶剂极性参数,而质子性溶剂的ETN值、芳香化合物和多卤代化合物的π*值和SPP值则存在着一定的非极性因素.
关键词:  静电势  极性  从头算
DOI:10.1088/1674-0068/14/1/51-56
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