关键词: 溶解性, 定量构效关系, 静电势, 萘, 菲, 蒽, 联苯 P, 苊, 六氯苯

Electrostatic potential calculations have been performed at HF/6- 31G~* level for a group of 78 pure solvent molecules. Linear correlation between the solubilities of naphthalene, phenanthrene, anthracene, biphenyl, acenaphthene, hexachlorobenzene, benzil, thioxanthen-9-one, diphenyl sulfone and diuron in pure solvents and the theoretical descriptors of solvents have been established by multiple regression method, and the significance of these models have been analyzed from the viewpoint of intermolecular interactions between solute and solvent. It appears that V_(s,min), V_(s,max), Π and τ, together with frontier orbital energy ε_(HOMO) and ε_(LUMO) can be well used to express the quantitative structure-solubility relationships of the above compounds.

Key words: QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, ELECTROSTATIC POTENTIAL NAPHTHALENE, PHENANTHRENE, ANTHRACENE, DIPHENYL P, ACENAPHTHENE, HEXACHLOROBENZENE