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Vol. 32 No. 2 (2020): Vol 32 Issue 2

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Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

https://doi.org/10.14233/ajchem.2020.22444
M. Dinesh Kumar
Department of chemistry, Dr. N.G.P Arts and Science College (Autonomous), Coimbatore-641048, India
P. Rajesh
Department of Chemistry, Government Arts College (Autonomous), Coimbatore-641018, India
R. Priya Dharsini
Department of Chemistry, Government Arts College (Autonomous), Coimbatore-641018, India
M. Ezhil Inban
Department of Physics, Government Arts College (Autonomous), Coimbatore-641018, India

Corresponding Author(s) : M. Dinesh Kumar

dineshkumarm@drngpasc.ac.in

Asian Journal of Chemistry, Vol. 32 No. 2 (2020): Vol 32 Issue 2

Abstract

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (µ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

Keywords

Mulliken charges Molecular electrostatic potential Non-linear optical property Molecular geometry Piperidin-4-ones
Kumar, M. D., Rajesh, P., Dharsini, R. P., & Inban, M. E. (2019). Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory. Asian Journal of Chemistry, 32(2), 401–407. https://doi.org/10.14233/ajchem.2020.22444
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