关键词: 定量结构-性质关系, 分子表面静电势, 从头算, 多环芳烃

Ab initio calculations have been performed for a series of polycyclic aromatic hydrocarbons(PAHs)at the HF/6-31G^* level of theory.Electrostatic potentials and the statistically based structural descriptors derived from these electrostatic potentials have been obtained.Linear relationships between boiling temperature,the retention index, solubility,n-octanol/water partition coefficient,n-octanol/air partition coefficient,soil sorption,Henry’s law constant and bioconcentration factor of PAHs and the theoretical descriptors have been established by multiple regression method.The significance of each model has been analyzed from the viewpoint of intermolecular interactions.It appears that the quantities derived from electrostatic potentials,V_min,V_s,min,∑V_s⁺,∑V_s^-　andν,together with the molecular volume can be well used to express the quantitative structure-property relationship of PAHs.

Key words: QSPR, molecular electrostatic potential, ab initio, polycyclic aromatic hydrocarbon