Density functional theory calculations of thiophene-phenylene systems and their adducts

Abstract EN

Density functional theory was employed to investigate the electronic properties of phynelene and thiophene compounds and their adducts, the interaction between the two structures changes to include six systems.

Many important electronic properties were studied in two ways, the vertical energy method and vertical orbital method include the chemical potential, chemical molecular hardness, chemical softness, electrophilic index and polarizability.

Full geometry optimization was calculated at the same level of theory.

The results showed that the new structures have low chemical hardness with large electrophilicity, and they are more reactive.