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

Alver O., ŞENYEL M.

CHEMICAL PAPERS, cilt.64, sa.4, ss.504-514, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 64 Sayı: 4
  • Basım Tarihi: 2010
  • Doi Numarası: 10.2478/s11696-010-0021-y
  • Dergi Adı: CHEMICAL PAPERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.504-514
  • Anahtar Kelimeler: 1-(4-pyridyl)piperazine, FT-IR, Raman, conformational analysis, DFT, N-PHENYLPIPERAZINE, COMPLEXES, 1-PHENYLPIPERAZINE, 2-METHYLPIPERAZINE, METHYLPIPERAZINE, PYRIDINE, SPECTRA, ANALOGS
  • Anadolu Üniversitesi Adresli: Evet

Özet

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.