Vibrational spectroscopic and conformational studies of 1-(4-pyridyl)piperazine


Alver O., ŞENYEL M.

CHEMICAL PAPERS, vol.64, no.4, pp.504-514, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 64 Issue: 4
  • Publication Date: 2010
  • Doi Number: 10.2478/s11696-010-0021-y
  • Journal Name: CHEMICAL PAPERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.504-514
  • Keywords: 1-(4-pyridyl)piperazine, FT-IR, Raman, conformational analysis, DFT, N-PHENYLPIPERAZINE, COMPLEXES, 1-PHENYLPIPERAZINE, 2-METHYLPIPERAZINE, METHYLPIPERAZINE, PYRIDINE, SPECTRA, ANALOGS
  • Anadolu University Affiliated: Yes

Abstract

Possible stable conformers of the 1-(4-pyridyl)piperazine (1-4pypp) molecule were experimentally and theoretically studied by FT-IR and Raman spectroscopy. FT-IR and Raman spectra were recorded in the region of 4000-200 cm(-1). Optimized geometric structures related to the minimum on the potential energy surface were investigated by the B3LYP hybrid density functional theory method using the 6-31G(d) basis set. Comparison of the experimental and theoretical results indicates that the density functional B3LYP method provides satisfactory results for the prediction of vibrational wavenumbers and structural parameters and equatorial-equatorial (e-e) isomer is supposed to be the most stable form of the 1-4pypp molecule.