Abstract
The quantitative structure-activity relationship descriptor sigma S0, representing the contributions from dispersion and repulsion interactions can be expressed as follows: (1) for disubstituted benzene derivatives, sigma S0(1, 2) = 0.831 sigma sigma S0(mono) - 0.004, sigma S0(1, 3) = 0.855 sigma sigma S0(mono) - 0.007, and sigma S0(1, 4) = 0.874 sigma sigma S0(mono) - 0.018; (2) for trisubstituted benzene derivatives, sigma S0(1, 3, 5) = 0.752 sigma sigma S0(mono) - 0.017, sigma S0(1, 2, 4) = 0.715 sigma sigma S0(mono) + 0.006, and sigma S0(1, 2, 3) = 0.723 x sigma sigma S0(mono) - 0.006. These are revealed to be successful for the estimation of the descriptors sigma S degrees for optional di- and tri-substituted benzene derivatives, and meet the needs of the practical qualitative structure-activity relationships.
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