Mallika, J and Sathyanarayanamoorthi, V (2016) A Comprehensive Account of Spectral, NLO,NBO Analysis, Hartree Fock and Density Functional Theory Studies of 1-Methyl 2, 6-diphenyl piperidin-4-one. ORIENTAL JOURNAL OF CHEMISTRY, 32 (4). pp. 1883-1897. ISSN 0970-020 X

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Abstract

Piperidin derivatives is found to play an important role in medicinal chemistry with a wide
range of pharmacological activities the piperidin ring of the title compound C18H19N1
O1 adopts twin
chair conformation The spectroscopic property of the target compound were examined by FT-IR
(4000-450cm-1), FT-RAMAN(4000-50cm-1)techniques. Theoretical calculations have been performed
to obtain IR and Raman spectra of the complexes using HF and DFT methods. The vibration frequency,
atomic charges, dipole moments, and several thermo dynamical parameters are reported. The charge
transfer property of the molecule was verified. The first order hyperpolarizability of the investigated
molecule has been studied theoretically

Item Type: Article
Uncontrolled Keywords: Piperidin derivatives, HF and DFT methods, investigation.
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Mr Team Mosys
Date Deposited: 27 Jun 2023 06:18
Last Modified: 27 Jun 2023 06:18
URI: http://ir.psgcas.ac.in/id/eprint/1926

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