Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino benzophenone

V Krishnakumar, S Muthunatesan, Gabor Keresztury, Tom Sundius

    Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

    Sammanfattning

    The vibrational spectra of 3,4-diamino benzophenone (DABP) have been computed using B3LYP methodology and 6-31G* and 6-31G** basis sets. The solid phase FTIR and FT-Raman spectra were recorded in the region 4000-400cm(-1) and 3500-100cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable. (c) 2005 Elsevier B.V. All rights reserved.
    Originalspråkengelska
    TidskriftSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Volym62
    Sidor (från-till)1081-1088
    Antal sidor8
    ISSN1386-1425
    DOI
    StatusPublicerad - 2005
    MoE-publikationstypA1 Tidskriftsartikel-refererad

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