Prediction of glass transition temperatures of OLED materials using topological indices

Abstract

The QSPR study was performed between topological indices and glass transition temperatures (T(g)s) of organic light-emitting diode materials based on a diverse set of 80 compounds. A five-parameter correlation with the squared correlation coefficient R2 = 0.9304 and an average absolute error of 7.7 K was obtained through step-wise multi-linear regression analysis with leave-one-out cross-validation. The new model proposed is predictive and requires only topological indices in the calculations and has the advantage of the relative ease in calculating the descriptors, which makes it easier to apply. The predicted results of the new model are comparable to those of the existing equation by using the Comprehensives Descriptors for Structural and Statistical Analysis approach.