摘要
采用离散连续组合模型计算了MenCH3-nO- (n=0, 1, 2, 3)在水溶液中的溶剂化自由能.结果表明,采用离散连续组合模型计算的溶剂化能正确反映出了甲醇类在水溶液中的酸性次序,尽管存在较大的误差,但其同样表现为一整体的偏差.此外基于离散连续组合模型可以发现,溶剂效应短程作用和长程作用对甲醇类由气态到水溶液中次序变化均起着重要作用.
The solvation free energies of Me_nCH_(3-n)O^- with n=0,1,2 and 3,have been computed by means of a combined discrete-continuum model.The results show that the combined discrete-continuum model is a small standard deviation for the average error,although its absolute errors are larger than ones of continuum model.Based on the computed solvation free energies,we further explore the nature of the irregular order in acidity of a series of methyl-substituted alcohols in aqueous solution.Analyses reveal that both short-range and long-range solute-solvent interactions play important role in the inversion of acidity.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
2005年第3期373-376,共4页
Journal of Xiamen University：Natural Science
基金
国家自然科学基金 ( 90206038
20373053 )
福建省重大项目基金(2002F010)资助
