A wuantitative structure-property relationship study of the glass transition temperature of OLED materials.

Organic light-emitting-diodes (OLED) materials possess great potential applications. Stability and efficiency are the two major factors to be improved toward commercialization, especially the thermal stability, because in the working device, the organic molecular materials can have high temperature. One of the most important factors, which influences the stability, is the glass transition temperature (T(g)). We employed a QSPR (quantitative structure-properties relationship) approach to establish a theoretical model to predict the glass transition temperatures of organic molecular materials. A six-parameter correlation with the squared correlation coefficient R(2) = 0.9270 and the average absolute error 8.5 K was developed for a diverse set of 73 OLED materials. All descriptors were derived solely from the chemical structures of the organic compounds. A satisfactory average absolute error of 17.9 K for a test set of 15 OLED materials makes the model very useful for the prediction of the unknown OLED materials.