A Computational Study of all mono-bromophenol

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 361

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شناسه ملی سند علمی:

ISPTC21_094

تاریخ نمایه سازی: 30 دی 1397

چکیده مقاله:

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. Both the polymer backbone and the alkylside chains device efficiency and molecular packing structure, especially in donor-acceptorcopolymers, which contain an ordered the sequence of different subunits objective of the presentresearch is to study the electrical and structural properties of all mono-bromophenol [1]. Theobjective of the present research is to study the electrical and structural properties of all monobromophenol.All of the possible of mono-bromophenol studied in this work are presented inscheme 1. 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 momentvector, and also IR and NMR spectra calculated at B3LYP/6-311+G* level of theory for theoptimized structures of mono-bromophenol. The vibrational analysis showed that all structurescorrespond to local minima in potential energy surface. Values of HLG have been calculated andanalyzed. The analysis of these data showed that the 4-bromophenol has the lowest value of theHLG (with 5.4805 e.V), and highest delocalization double bonds, and it can be suggested thatthis molecule has the highest conductivity. The electrochemical stability of 2-bromophenol isgreater than other compounds and also the zero-point energy for this molecule is greater thanother molecules.

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نویسندگان

Hossein Shirani Il Beigi

Department of Chemistry, Nazhand Higher Education Institute, Urmia

Tohid Jaberi

Department of Chemistry, Nazhand Higher Education Institute, Urmia