QSPR Study on the Glass Transition Temperature of Polyacrylates  

作　　者：刘天宝 彭艳芬 吴新民 

机构地区：[1]Department of Chemistry and Food Science, Chizhou College

出　　处：《Chinese Journal of Structural Chemistry》2007年第12期1466-1470,共5页结构化学（英文）

基　　金：The project was support by the Natural Science Foundation of University of Anhui Province (No. 2006KJ156B)

摘　　要：Structural parameters of 22 polyacrylic compounds were computed at two levels using Hartree-Fock and DFT methods. Based on the experimental data of glass transition temperature （Tg）, four-parameter （energy of the lowest unoccupied molecular orbital （ELoMO）, the highest positive charge （Qmax^＋）, dipole moments（μ） and the next highest occupied molecular orbital （ENLOMO）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, Tg dependent equation calculated at the HF/6-31G（d） level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods.Structural parameters of 22 polyacrylic compounds were computed at two levels using Hartree-Fock and DFT methods. Based on the experimental data of glass transition temperature （Tg）, four-parameter （energy of the lowest unoccupied molecular orbital （ELoMO）, the highest positive charge （Qmax^＋）, dipole moments（μ） and the next highest occupied molecular orbital （ENLOMO）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, Tg dependent equation calculated at the HF/6-31G（d） level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods.

关 键 词：glass transition temperature QSPR POLYACRYLATE HARTREE-FOCK DFT 

分 类 号：O631[理学—高分子化学]