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.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Article Media
Density Functional Theory (DFT);
Document Type: Research Article
Department of Electronic Engineering, Faculty of Engineering and Green Technology, Universiti Tunku Abdul Rahman, 31900 Perak, Malaysia
Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, 11800 Penang, Malaysia
Publication date: November 1, 2017
More about this publication?
ADVANCED SCIENCE LETTERS is an international peer-reviewed journal with a very wide-ranging coverage, consolidates research activities in all areas of (1) Physical Sciences, (2) Biological Sciences, (3) Mathematical Sciences, (4) Engineering, (5) Computer and Information Sciences, and (6) Geosciences to publish original short communications, full research papers and timely brief (mini) reviews with authors photo and biography encompassing the basic and applied research and current developments in educational aspects of these scientific areas.
- Editorial Board
- Information for Authors
- Subscribe to this Title
- Ingenta Connect is not responsible for the content or availability of external websites