A Density Functional Theory Study on all Di-Bromophenol

The optoelectronic properties of the electron-donor polymer are primarily determined bythe choice of the conjugated backbone, the solubility is predominantly determined by theposition, 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 phenolicacid) primarily used to synthesize plastics and related materials. Phenol and its chemicalderivatives are essential for the production of polycarbonates, epoxies, Bakelite, nylon,detergents, herbicides such as phenoxy herbicides, and numerous pharmaceutical drugs [1]. Theobjective of the present research is to study the electrical and structural properties of all dibromophenol.All of the possible of di-bromophenol studied in this work are presented in scheme 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 computerwith a 7300 MHz processor. The vibrational analysis showed that all structures correspond tolocal minima in potential energy surface. Values of dipole moment have been calculated andanalyzed. The analysis of these data showed that the 2,3-dibromophenol has the highest value ofthe dipole moment (with 3.8390 Debye), and it can be suggested that this molecule has highsolubility in polar solvents.

کلیدواژه ها:

B3LYP ، Dipole moment