A Density Functional Theory Study on all Di-Bromophenol

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 polymerization of conducting compounds (or monomers) is an interesting matter for scientific in the world. Phenol (also known as phenolic acid) primarily used to synthesize plastics and related materials. Phenol and its chemical derivatives are essential for the production of polycarbonates, epoxies, Bakelite, nylon, detergents, herbicides such as phenoxy herbicides, and numerous pharmaceutical drugs [1]. The objective of the present research is to study the electrical and structural properties of all di-bromophenol. All of the possible of di-bromophenol studied in this work are presented in scheme 1. 1: A=B=D=E=K=H Phenol 2: D=E=K=H, A=B=Br 2,3-dibromophenol 3: B=E=K=H, A=D=Br 2,4- dibromophenol 4: B=D=K=H, A=E=Br 2,5- dibromophenol 5: B=D=E=H, A=K=Br 2,6- dibromophenol 6: A=E=K=H, B=D=Br 3,4- dibromophenol 7: A=D=K=H, B=E=Br 3,5- dibromophenol Scheme 1: All possible di-bromophenol studied in this work. Structures of representative di-bromophenol were optimized using B3LYP/6-311+G* levels of theory with the G09 package of programs implemented on a Pentium–PC computer with a 7300 MHz processor. The vibrational analysis showed that all structures correspond to local minima in potential energy surface. Values of dipole moment have been calculated and analyzed. The analysis of these data showed that the 2,3-dibromophenol has the highest value of the dipole moment (with 3.8390 Debye), and it can be suggested that this molecule has high solubility in polar solvents.