FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study

Alver O., PARLAK C., Senyel M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.67, sa.3-4, ss.793-801, 2007 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 67 Sayı: 3-4
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.saa.2006.08.035
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.793-801
  • Anahtar Kelimeler: 1-phenylpiperazine, IR spectrum, NMR spectra, HF, DFT, DENSITY-FUNCTIONAL THEORY, AB-INITIO CALCULATION, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, N-PHENYLPIPERAZINE, HARTREE-FOCK, COMPLEXES, 2-METHYLPIPERAZINE, METHYLPIPERAZINE, SERIES
  • Anadolu Üniversitesi Adresli: Evet

Özet

FF-IR and H-1, C-13, DEPT, COSY, NOESY, HETCOR, INADEQUATE NMR spectra of 1-phenylpiperazine (pp) have been reported for the first time except for its H-1 NMR spectrum. The vibrational frequencies and H-1, C-13 NMR chemical shifts of pp (C10H14N2) have been calculated by means of the Hartree-Fock (HF) and Becke-Lee-Yang-Parr (BLYP) or Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31 G(d) and 6-31 G(d,p) basis sets, respectively. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for predicting vibrational frequencies and NMR properties. (c) 2006 Elsevier B.V. All rights reserved.