Density functional theory study of vibrational spectra and assignment of fundamental vibrational modes of 1-methyl-4-piperidone

V Krishnakumar, Gabor Keresztury, Tom Sundius, S Seshadri

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    Sammanfattning

    The FT-IR and FT-Raman spectra of 1-methyl-4-piperidone was recorded and the observed bands were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculation based on the density functional theory (DFT) using the standard B3LYP/6-311G** method and basis set combinations. A very good agreement obtained between the simulated and experimental spectra was established and unambiguous vibrational assignments of various modes were proposed based on the results of potential energy distribution (PED) calculations. (C) 2007 Elsevier B.V. All rights reserved.
    Originalspråkengelska
    TidskriftSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Volym68
    Nummer3
    Sidor (från-till)845-850
    Antal sidor6
    ISSN1386-1425
    DOI
    StatusPublicerad - 2007
    MoE-publikationstypA1 Tidskriftsartikel-refererad

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