Spectroscopic Investigation (FT-IR, FT-Raman, NMR and UV-Vis),Conformational Stability, NBO and Thermodynamic Analysis of 1-(2-Methoxyphenyl) Piperazine and 1-(2-Chlorophenyl) Piperazine by DFT Approach
- *Corresponding Author:
- Francis Ayuka
University of Canterbury
Kirichwa Road, Off Argwings Kodhed Road
Kirichwa Apartments, Nairobi, Nairobi 00100, Kenya
E-mail: [email protected]
Received Date: June 08, 2015 Accepted Date: July 02, 2015 Published Date: July 06, 2015
Citation: Prabavathi N, Senthil Nayaki N, Krishnakumar V (2015) Spectroscopic Investigation (FT-IR, FT-Raman, NMR and UV-Vis), Conformational Stability,NBO and Thermodynamic Analysis of 1-(2-Methoxyphenyl) Piperazine and 1-(2-Chlorophenyl) Piperazine by DFT Approach. Pharm Anal Acta 6: 391.doi: 10.4172/2153-2435.1000391
Copyright: © 2015 Prabavathi N, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
The Vibrational and electronic properties of phenyl substituted compounds 1-(2-methoxyphenyl)piperazine and 1-(2-chlorophenyl)piperazine have been investigated by FT-IR, FT-Raman, NMR and UV-Vis spectral measurements. Density functional theory (DFT) method, using B3LYP functional, with 6-311++G (d,p) basis set, has been performed for assigning vibrational frequencies of the title compounds, which also helps to derive useful information about the structure of the chosen compounds. A detailed interpretation of the Infrared and Raman spectra of the two molecules were reported based on potential energy distribution (PED). 13C and 1H NMR chemical shifts of the molecules were calculated using the gauge independent atomic orbital (GIAO) method. These studies satisfactorily agree the experimental data. Charge density distribution and site of chemical reactivity of the molecule have been studied by mapping electron density isosurface with molecular electrostatic potential (MEP). Stability of the molecules arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The compounds have similar HOMO (Highest Occupied Molecular Orbitals) - LUMO (Lowest Unoccupied Molecular Orbitals) gap due to similarity in their structures. The compounds show (π→ π*) transitions in the UVVisible range.