title: FT-IR and NMR investigation of 1-phenylpiperazine: a combined experimental and theoretical study.
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.
authors.affiliation: Department of Physics, Science Faculty, Anadolu University, 26470 Eskişehir, Turkey. ozguralver@anadolu.edu.tr
authors.forename: Ozgür
authors.initials: O
authors.lastname: Alver
authors.forename: Cemal
authors.initials: C
authors.lastname: Parlak
authors.forename: Mustafa
authors.initials: M
authors.lastname: Senyel
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008962:Models, Theoretical; D015394:Molecular Structure; D010879:Piperazines / Q000032:analysis* / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D010879:Piperazines; C031503:phenylpiperazine