Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds.

We have investigated liquid crystalline p-azoxyanisole and azobenzene based compounds using reported experimental crystal structure data and molecular dynamic study to understand the underlying reasons why p-azoxyanisole shows mesophase and not azobenzene compounds. Simulated moduli and molecular polarizabilities of PAA are in agreement with the reported experimental values. This study also gives an insight to understand the structure–property relation in these compounds. For the first time, topological data analysis has been carried out using two-dimensional plot that is generated using platon and.cif files of different compounds. [ABSTRACT FROM AUTHOR]