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Structural and Electronic Properties of 4-Bromo-2-(1H-Imidazo[4,5-b]Pyridin-2-yl)Phenol from Density Functional Theory Calculation

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In this paper, we report a first principles Density Functional Theory (DFT) investigation to study the structural and electronics properties of 4-Bromo-2-(1H-Imidazo[4,5-b]Pyridin-2-yl)Phenol, C12H8BrN3O molecular system. Geometry optimization technique was performed to obtain the local energy minimum of C12H8BrN3O at the DFT/B3LYP/6–311++G** level of theory. The equilibrium molecular structure of C12H8BrN3O was used to calculate the total energy, HOMO–LUMO gap, Mulliken atomic charges, and others. In order to determine the rotational energy barrier of C12H8BrN3O molecular system, the 4-bromophenol ring was then rotated about the C6–C7 bond at the intervals of 10° for a complete 360° rotation. The calculation results show the optimized geometries of C12H8BrN3O is in good accord with that of measurement data. The total energy and HOMO–LUMO energy gap, respectively were determined to be about −89142.70 eV and +4.11 eV. Using the scheme of Mulliken Population Analysis (MPA), the calculation results found that O atom has the highest negatively charge, with the computed value of −0.30, whereas the highest positively charge (+1.02) is predicted on the atom of C7. In the case of the rotational energy barrier for the dihedral angle to rotate 360° around the bond between C6 and C7 atoms, the shape of energy profile depends on the C6–C7 bond profile. The barrier height was determined to be less than 1.3 eV.
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Keywords: 4-Bromo-2-(1H-Imidazo[4,5-b]Pyridin-2-yl)Phenol; Density Functional Theory (DFT); Electronic Structures; Rotational Barrier

Document Type: Research Article

Affiliations: 1: Department of Electronic Engineering, Faculty of Engineering and Green Technology, Universiti Tunku Abdul Rahman, 31900 Perak, Malaysia 2: Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, 11800 Penang, Malaysia

Publication date: November 1, 2017

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