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Theoretical Analyses of Solvent Polarity Scales Using Molecular Surface Electrostatic Potentials
Zou Jianwei, Shang Zhicai, 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
浙江大学化学系,杭州 310027
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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