Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (6): 826.

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The Quantitative Relationship Between the Molecular Structures and the Hydrophobic Parameters of Halogenated Arenes

HUANG Qing-Guo1, WANG Lian-Sheng1, HAN Shuo-Kui1, WANG Guo-Xiong2, GAO Hong2   

  1. 1. Department of Environmental Science, Nanjing University, Nanjing, 210008;
    2. Department of Chemistry, Nanjing University, Nanjing
  • Received:1992-07-01 Revised:1993-03-20 Online:1993-06-24 Published:1993-06-24

Abstract: The quantum chemical parameters including dipole moment and HOMOenergies of 46 halo-genated arenes are calculated by the HMOmethod.The total surface area (TSA) of each molecule is calculated too.Based on the Linear Solvation Energy Relationships (LSER) theory, the quantitative relationship between the molecular structures and the octanol/water partition coefficients is studied, and a successful partition model is proposed.This model can accurately calculate the difference of surface tension between the two solvents.

Key words: HMO method, LSER theory, Molecular structure, Partition model