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

DFT Study on the Correlation between Thermodynamical Property and Molecular Structure of Polybromo-phenoxathiin
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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 1.013×10^5 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(r^2〉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 1.013×10^5 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(r^2〉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.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第2期233-239,共7页 结构化学(英文)
基金 supported by the Scientific Research Foundation of Guangxi Provincial Education Department (GJKY (2006) No 26) the Research Funds of Guangxi Key Laboratory of Environmental Engineering, Protection and Assessment (0801K007, 0801K008)
关键词 polybromo-phenoxathiin thermodynamical property structural parameter density functional theory(DFT) polybromo-phenoxathiin,thermodynamical property,structural parameter,density functional theory(DFT)
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