QSPR Study on the Glass Transition Temperature of Polyacrylates

• 作 者: 刘天宝 彭艳芬 吴新民
• 机 构: Department of Chemistry and Food Science Chizhou College,Department of Chemistry and Food Science C
• 出 处: 结构化学
• 发表日期: 2007年12期
• 关键词: Hartree inflation dipole QSPR orbital predictive validated occupied advantageous

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.

Based on the experimental data of glass transition temperature (Tg), four-parameter (energy of the lowest unoccupied molecular orbital (ELOMO), the highest positive It is especially effective for the structural parameters of charge (Qmax +), dipole moments (μ) and the next highest percentage of molecular orbital (ENLOMO)) dependent equations were developed using structural parameters as theoretical descriptors. 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.