A Computational Study of all mono-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. Both the polymer backbone and the alkyl side chains device efficiency and molecular packing structure, especially in donor-acceptor copolymers, which contain an ordered the sequence of different subunits objective of the present research is to study the electrical and structural properties of all mono-bromophenol [1]. The objective of the present research is to study the electrical and structural properties of all mono-bromophenol. All of the possible of mono-bromophenol studied in this work are presented in scheme 1. 1: A=B=D=E=K=H phenol 2: B=D=E=K=H, A=Br 2-bromophenol 3: A=D=E=K=H, B=Br 3-bromophenol 4: A=B=E=K=H, D=Br 4-bromophenol Scheme 1: All possible mono-bromophenol studied in this work. Zero-point vibrational, Gibbs free energy, total electrical energies, enthalpies, entropies, electronic, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, the gap between HOMO and LUMO (HLG) and size of dipole moment vector, and also IR and NMR spectra calculated at B3LYP/6-311+G* level of theory for the optimized structures of mono-bromophenol. The vibrational analysis showed that all structures correspond to local minima in potential energy surface. Values of HLG have been calculated and analyzed. The analysis of these data showed that the 4-bromophenol has the lowest value of the HLG (with 5.4805 e.V), and highest delocalization double bonds, and it can be suggested that this molecule has the highest conductivity. The electrochemical stability of 2-bromophenol is greater than other compounds and also the zero-point energy for this molecule is greater than other molecules.