DFT Study on the Correlation between Thermodynamical Property and Molecular Structure of Polybromo-phenoxathiin

【摘要】 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.更多还原

【Abstract】 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.更多还原