Molecular Parameters of Glass Forming Disc-Like Mesogens

Abstract

With the help of the HyperChem Pro 6.0 program we have constructed and optimized the models for a new series of molecular structures, that comprise 43 non-mesogenic and mesogenic disc-like, glass-forming and non-glass-forming compounds of known structure with the domination of glass-forming, disc-like mesogens. We have calculated the molecular parameters for all the compounds of the series. Later, with the help of these parameters, the possibility of selection of the next two series was analyzed: 1) the class of disk-like mesogens 2) the sub-class of glass-forming, disc-like mesogens in the disc-like mesogen class. It has been defined that in this series of compounds the disc-like mesogen class can be selected the probability within a 90% probability range, while the sub-class of glass-forming disc-like mesogens was selected within the 60% probability range.