A Computational Study of all mono-chlorostyrenes

The optoelectronic properties of the electron-donor polymer are primarily determined by the choice of the conjugated backbone, the solubility is predominantly determined by the position, length and makeup of the alkyl side chains. Both the polymer backbone and the alkyl side chains device efficiency and molecular packing structure, especially in donor– acceptor copolymers, which contain an ordered sequence of different subunits [1]. The active layer in organic photovoltaic bulk heterojunction devices is composed of a blend of π-conjugated, electron-donor polymers and electron-acceptor molecules [2]. The objective of the present research is to study the electrical and structural properties of all monochlorostyrenes. All of the possible of mono-chlorostyrenes studied in this work are presented in Fig. 1.