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

LIU Hong-Yan; YI Zhong-Sheng; MO Lin-Yun

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

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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.

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《结构化学》 |2010年第2期|233-239|共7页
作者
LIU Hong-Yan; YI Zhong-Sheng; MO Lin-Yun;
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作者单位

School of Chemical and Biological Engineering,Guilin University of Technology, Guilin, Cruangxi 541004, China;

Guangxi Key Laboratory of Environmental Engineering, Protection and Assessment, Guilin Institute of Technology, Guilin, Guangxi 541004, China;

School of Chemical and Biological Engineering,Guilin University of Technology, Guilin, Cruangxi 541004, China;

School of Chemical and Biological Engineering,Guilin University of Technology, Guilin, Cruangxi 541004, China;

Guangxi Key Laboratory of Environmental Engineering, Protection and Assessment, Guilin Institute of Technology, Guilin, Guangxi 541004, China;

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

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