New aromatic compounds based on thiaoxazaphenanthrene. Quantum chemical investigations of structure and optoelectronic properties relationship

In this paper, we report theoretical study of several conjugated aromatic compounds based on thiaoxazaphenanthrene using Density functional theory method. Theoretical calculations have been carried out in order to characterize their stability, geometric and electronic properties. In fact, substituent nature, number and position are crucial parameters to define structural and electronic molecule proprieties. Besides, assessing HOMO and LUMO energy levels of components is essential in investigating suitable materials for optoelectronic applications. Thus, in this paper, we computed HOMO and LUMO energy levels of molecules based on thiaoxazaphenanthrene core. Our data have shown that these materials are well suited for optoelectronic applications.