关键词: 醇, 极性, 从头计算法, 分子静电势, 电荷转移

In present paper, ab intio calculations for a group of 55 alcoholic solvent molecules have been made at HF/6-31G^* level. Linear correlation of four solvatochromic parameters E~T^N, π^*, Py and SPP of these solvents to theoretical descriptors has been established by using multiple regression, and the signification of these correlations has been analyzed from the viewpoint of intermolecular interactions between the "probe solute" and the solvent. It appears that the polarity parameters E~T^N and SPP, for alcoholic solvents, mainly reflect in fact their hydrogen-bonding donor acidities, π^* contains the component of solvent polarity, but it is also related to the electron transfer intermolecular interaction, whereas Py parameter is an appropriate alcoholic solvent polarity scale.

Key words: ALCOHOL, POLARITY, AB INITIO CALCULATION, MOLECULAR ELECTROSTATIC POTENTIAL, CHARGE TRANSFER