Theoretical Investigations on the Structural, Vibrational and Optical Properties of 3- Bromo-4-Methyl Benzonitrile
N.Y. Sugirtha Suni1, R. Ganapathi Raman2, L. Guru Prasad3
1N.Y. Sugirtha Suni, Department of Physics, Noorul Islam Centre for Higher Education, Kumaracoil, Thuckalay (Tamil Nadu), India.
2R. Ganapathi Raman, Department of Physics, Noorul Islam Centre for Higher Education, Kumaracoil, Thuckalay (Tamil Nadu), India.
3L. Guru Prasad, Department of Science & Humanities, M. Kumarasamy College of Engineering, Karur (Tamil Nadu), India.
Manuscript received on 19 June 2019 | Revised Manuscript received on 11 July 2019 | Manuscript Published on 17 July 2019 | PP: 1085-1094 | Volume-8 Issue-1C2 May 2019 | Retrieval Number: A11890581C219/2019©BEIESP
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: The optimized geometry, mulliken population analysis, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, dipole moment, polarizability and first order hyperpolarizability of 3-bromo-4- methyl benzonitrile have been predicted with the aid of density functional theory (DFT) calculations with B3LYP using 6- 311++G(d,p) basis set.Fourier Transform InfraRed (FTIR) and Fourier Transform -Raman (FT-Raman) spectrum were investigated and compared with the experimental data. The first order hyperpolarizability calculated by quantum chemical calculations shows that the title compound is an efficient molecule for future applications in non-linear optics.Natural bond orbital (NBO) analysis and several thermodynamic properties have been studied by DFT.
Keywords: 3-bromo-4-Methyl Benzonitrile, Density Functional Theory (DFT), FTIR, FT-Raman, Natural Bond Orbital (NBO).
Scope of the Article: Bio-Science and Bio-Technology