1-(4-Chlorophenyl) piperazine: FT-IR, Raman, NMR and Theoretical studies

Abstract

This paper investigates spectroscopic studies of 1-(4-Chlorophenyl) piperazine (1-4CPP) using nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR) and Raman spectroscopic methods. The conformational analysis, vibrational spectra, vibrational assignments and nuclear magnetic shielding tensors of title molecule were determined by the density functional theory (DFT), using B3LYP functional and the 6-311++G(d,p) basis sets. Moreover, energy gap values (HOMO-LUMO) of title molecule was performed using TD-DFT/B3LYP/6-311++G(d,p) method. There is a good agreement between experimentally obtained data and theoretically obtained data.

Structural Parameters, Electronic, Spectroscopic and Nonlinear Optical Theoretical Research of 1-(m-Chlorophenyl)piperazine (mCPP) Molecule

“…Theoretical calculation for chlorophenylpiperazine derivatives were carried 1 Corresponding Authors e-mail: hamdisukurkilic@gmail.com, hamdisukurkilic@selcuk.edu.tr out by running density functional theory (DFT). In these studies, spectral measurements, molecular electrostatic potential (MEP), Highest Occupied Molecular Orbitals (HOMO), Lowest Unoccupied Molecular Orbitals (LUMO) and natural bond orbital (NBO) analysis for orthochlorophenylpiperazines were calculated [4] and spectral measurements and HOMO-LUMO energy values for para-chlorophenylpiperazine were reported recently [5] using DFT method with B3LYP functional, with 6-311++G (d, p) basis set and 6-311++G(d, 2d) basis set. Meta-chlorophenylpiperazine (mCPP) isomer of piperazines derivatives is a psycho-active drug.…”