1-(4-CHLOROPHENYL) PIPERAZINE: FT-IR, RAMAN, NMR AND THEORETICAL STUDIES

Authors : Gokhan DİKMEN

Pages : 133-142

Doi:10.18038/aubtda.376154

View : 11 | Download : 6

Publication Date : 2019-06-01

Article Type : Research Paper

Abstract :This paper were investigated spectroscopic studies of 1-insert ignore into journalissuearticles values(4-Chlorophenyl); piperazine insert ignore into journalissuearticles values(14CPP); with nuclear magnetic resonance insert ignore into journalissuearticles values(NMR);, Fourier transform infrared insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(DFT);, using the Becke-3-Lee-Yang-Parr insert ignore into journalissuearticles values(B3LYP); functional and the 6-311++Ginsert ignore into journalissuearticles values(d,p); basis sets. Moreover, energy gap values insert ignore into journalissuearticles values(HOMO-LUMO); of title molecule was performed using TD-DFT/B3LYP/6-311++Ginsert ignore into journalissuearticles values(d,p); method. There is a good agreement between the experimentally obtained data and theoretically obtained data.
Keywords : 1 4 Chlorophenyl, piperazine, NMR, FT IR, Raman