FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study
Articles > Article · 2007
Authors: Ozgur ALVER, Cemal PARLAK, Mustafa ŞENYEL
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Journal Indexed in SCI Expanded, International, WoS, 2007, vol 67, pp 793-801
DOI: 10.1016/j.saa.2006.08.035
Summary
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.