Theoretical Treatment of Electronic Distribution of Phynelene and Thiophene Systems

Abstract

Present work deals with density functional theory to investigate the electronic distribution of phynelene and thiophene compounds and their adducts, the position of interaction between the two structures changes to include six systems. The  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. The geometry optimization was calculated at b3LYP level of theory. The results showed that the new structures are more reactive,  they have low chemical hardness with large electrophilicity.