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

Abstract

This paper were investigated spectroscopic studies of 1-(4-Chlorophenyl) piperazine (14CPP) with nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR) and Raman techniques. The conformational analysis, vibrational spectra, vibrational assignments and nuclear magnetic shielding tensors of title molecule were examined by the density functional theory (DFT), using the Becke-3-Lee-Yang-Parr (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 the experimentally obtained data and theoretically obtained data.