alexa FT-IR and NMR investigation of 1-phenylpiperazine: a combined experimental and theoretical study.
Pharmaceutical Sciences

Pharmaceutical Sciences

Pharmaceutica Analytica Acta

Author(s): Alver O, Parlak C, Senyel M

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Abstract FT-IR and (1)H, (13)C, DEPT, COSY, NOESY, HETCOR, INADEQUATE NMR spectra of 1-phenylpiperazine (pp) have been reported for the first time except for its (1)H NMR spectrum. The vibrational frequencies and (1)H, (13)C NMR chemical shifts of pp (C(10)H(14)N(2)) 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 6-31G(d) and 6-31G(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. This article was published in Spectrochim Acta A Mol Biomol Spectrosc and referenced in Pharmaceutica Analytica Acta

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