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• W2056996842 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." @default.
• W2056996842 created "2016-06-24" @default.
• W2056996842 creator A5003823410 @default.
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• W2056996842 date "2007-07-01" @default.
• W2056996842 modified "2023-10-14" @default.
• W2056996842 title "FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study" @default.
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• W2056996842 doi "https://doi.org/10.1016/j.saa.2006.08.035" @default.
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