Quantum Chemical Calculations of 3-Methoxybenzonitrile for NLO Applications
N. Y. Sugirtha Suni1, R. Ganapathi Raman2
1N. Y. Sugirtha Suni, Department of Physics, Noorul Islam Centre for Higher Education, Kumaracoil, Kanya Kumari (Tamil Nadu), India.
2R. Ganapathi Raman, Department of Physics, Noorul Islam Centre for Higher Education, Kumaracoil, Kanya Kumari (Tamil Nadu), India.
Manuscript received on 28 May 2019 | Revised Manuscript received on 15 June 2019 | Manuscript Published on 26 June 2019 | PP: 401-405 | Volume-8 Issue-1S5 June 2019 | Retrieval Number: A00710681S519/2019©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 molecular geometry, lowest unoccupied molecular orbital energy (LUMO) Mulliken atomic charges, polarizability, highest occupied molecular orbital energy(HOMO),first hyper polarizability of 3-methoxybenzonitrile were predicted with the aid of density functional theory (DFT) calculations with B3LYP using 6-311++G(d,p), cc-pvdz and Aug-cc-pvdz basis set. Calculated HOMO-LUMO energy gap and first hyper polarizability confirm a nonlinear optical property of a material. DFT was studied the Natural bond orbital analysis, electrostatic potential and several thermo dynamical parameters.
Keywords: 3-Methoxybenzonitrile, Density Functional Theory(DFT), HOMOLUMO, Electrostatic Potential.
Scope of the Article: Bio-Science and Bio-Technology