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


ALVER O., Parlak C. , ŞENYEL M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.67, pp.793-801, 2007 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 67
  • Publication Date: 2007
  • Doi Number: 10.1016/j.saa.2006.08.035
  • Title of Journal : SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Page Numbers: pp.793-801

Abstract

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.