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对一系列醇类溶剂分子进行了理论计算,运用多元线性回归分析方法从分子间相互作用的角度对四种溶剂化显色极性参数(E_T~N,π~(?),Py和SPP)进行了理论分析.结果表明,对醇类溶剂而言,参数E_T~N和SPP实质上主要反映的是溶剂的氢键酸性性质;参数π~(?)中虽然包含了溶剂的极性因素,但同时与溶质-溶剂分子间的电荷转移相互作用有着密切的关系;而参数Py则较好地反映了溶剂的极性性质.
A series of alcoholic solvent molecules were theoretically calculated, and four kinds of solvatochromic polar parameters (E_T ~ N, π ~ (?), Py and SPP) were calculated from the perspective of intermolecular interaction using a multiple linear regression analysis method. The theoretical analysis shows that the parameter E_T ~ N and SPP mainly reflect the hydrogen bond acidic nature of the solvent for the alcohol solvent. Although the parameter π ~ (?) Contains the polarity of the solvent, But at the same time it is closely related to the charge-transfer interaction between solute-solvent molecules. The parameter Py, on the other hand, better reflects the polarity of the solvent.