1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES

Authors : Cemal Parlak, Özgür Alver

Pages : 521-529

Doi:10.18038/btda.64950

View : 18 | Download : 10

Publication Date : 2016-10-03

Article Type : Research Paper

Abstract :The structure of 1-insert ignore into journalissuearticles values(2-nitrophenyl);piperazine insert ignore into journalissuearticles values(NPP, C 10 H 13 N 3 O 2 ); was characterized by nuclear magnetic resonance insert ignore into journalissuearticles values(NMR);, Fourier Transform infrared insert ignore into journalissuearticles values(FTIR); and Raman techniques. The conformational analysis, nuclear magnetic shielding tensors, normal mode frequencies and corresponding vibrational assignments of NPP were examined using the density functional theory insert ignore into journalissuearticles values(DFT);, with the Becke-3-Lee-Yang-Parr insert ignore into journalissuearticles values(B3LYP); functional and the 6-31Ginsert ignore into journalissuearticles values(d); and 6-311++Ginsert ignore into journalissuearticles values(d,p); basis sets. Reliable vibrational assignments were investigated by the total energy distributions insert ignore into journalissuearticles values(TED); obtained with scaled quantum mechanical insert ignore into journalissuearticles values(SQM); method. The hydrogen of NH group in piperazine and the phenyl fragment of NPP equatorially oriented relative to piperazine. There is a good agreement between the experimentally determined nuclear magnetic shielding tensors and vibrational frequencies of NPP and those predicted theoretically.
Keywords : 1 2 nitrophenyl, piperazine, NMR, Vibrational Spectra, DFT