Author : Ali Hussain, Kawkab
Theoretical Investigation and Quantum Chemical QSPR Study of The Best Parameters Influences on Glass Transition Temperatures of polymer Compounds.
journal of kerbala university,
2013, Volume 9, Issue 1, Pages 109-118
The glass transition temperatures (Tgoc) of polymer understudy are described by a quantitative structure- property relationship QSPR. The QSPR model has been derived from a set of 6 polymer compounds to correlate and predict their glass transition temperatures (Tgoc). It consists of seven equations with six descriptors calculated from the molecular structures with quantum chemical methods. The best results are obtained seven equations with a group of QSPR models with three and four structural descriptors, with the best a correlation coefficient (three descriptor) R2=0.994 (eq 7), (four descriptor) R2=0.998(eq 5) respectively. For all results the best QSPR models show excellent model by Eq 5. Which depends on four descriptors with highs of R2, F, and minimum S by using four descriptors [ nC, nO, VOLUME and S. A], was found and indicate that these parameters have an important role in determining the properties of glass Transition Temperatures (Tgoc). This result of quantum-chemical descriptors show the applicability of molecular orbital calculations in deriving useful descriptors, by obtaining highly significant correlations described quantitatively by equations with just three or four solely theoretical molecular descriptors. Finally, the most promising of a computational modeling approach can significantly reduce the costs and labor associated with identifying high-performance for specific applications