Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (4): 647-652. Previous Articles     Next Articles

Original Articles

结合三维静电势参数研究化合物溶解度与溶剂分子结构间的定量关系

商志才;邹建卫;黄美兰;俞庆森   

  1. 浙江大学化学系,杭州(310027)
  • 发布日期:2002-04-15

QSPR Studies on Solubilities of Some Given Solutes in Pure Solvents Using Frontier Orbital Energies and Theoretical Descriptors Derived from Electrostatic Potentials on Molecular Surface

Shang Zhicai;Zou Jianwei;Huang Meilan;Yu Qingsen   

  1. Department of Chemistry, Zhejiang University,Hangzhou(310027)
  • Published:2002-04-15

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

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