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Complete optimization was conducted for 136 polybromo-phenoxathiin congeners(PBPTs) on the B3LYP/6-31G* level with Gaussian 03 program.The structural parameters and thermodynamical parameters of each molecule were obtained under the standard state of 298.15 K and 1.013×105 Pa.Reverse linear regression was employed to establish the quantitative structure-property correlation models between heat capacity at constant volume(CVθ),entropy(Sθ),standard heat of formation(△fHθ) and standard free energy of formation(△fGθ) of PBPTs and the structural parameters(the most negative atomic charge(q-) and molecular average polarizability(α)).These models presented better correlations(r2>0.97).And they were validated by variance inflation factor(VIF) and t-test,which can better explain the regularity of thermodynamical property of PBPTs,and has good stability and great prediction ability.
Complete optimization was conducted for 136 polybromo-phenoxathiin congeners (PBPTs) on the B3LYP / 6-31G * level with Gaussian 03 program. The structural parameters and thermodynamical parameters of each molecule were obtained under the standard state of 298.15 K and 1.013x105 Pa .Reverse linear regression was employed to establish the quantitative structure-property correlation models between heat capacity at constant volume (CVθ), entropy (Sθ), standard heat of formation (ΔfHθ) and standard free energy of formation (ΔfGθ) of PBPTs These models presented better correlations (r2> 0.97) .And they were validated by variance inflation factor (VIF) and t-test, which can better explain the regularity of thermodynamical property of PBPTs, and has good stability and great prediction ability.