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

V Krishnakumar, S Muthunatesan, Gabor Keresztury, Tom Sundius

    Research output: Contribution to journalArticleScientificpeer-review


    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.
    Original languageEnglish
    JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Pages (from-to)1081-1088
    Number of pages8
    Publication statusPublished - 2005
    MoE publication typeA1 Journal article-refereed

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