A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state

Saima Jabeen, Trevor J. Dines, Stephen A. Leharne, Robert Withnall, Babur Z. Chowdhry

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    Abstract

    Raman and infrared spectra are reported for rhodanine, 3-aminorhodanine and 3-methylrhodanine in the solid state. Comparisons of the spectra of non-deuterated/deuterated species facilitate discrimination of the bands associated with N-H, NH2, CH2 and CH3 vibrations. OFT calculations of structures and vibrational spectra of isolated gas-phase molecules, at the B3-LYP/cc-pVTZ and B3-PW91/cc-pVTZ level, enable normal coordinate analyses in terms of potential energy distributions for each vibrational normal mode. The cis amide I mode of rhodanine is associated with bands at similar to 1713 and 1779 cm(-1), whereas a Raman and IR band at similar to 1457 cm(-1) is assigned to the amide II mode. The thioamide II and III modes of rhodanine, 3-aminorhodanine and 3-methylrhodanine are observed at 1176 and 1066/1078; 1158 and 1044; 1107 and 984 cm(-1) in the Raman and at 1187 and 1083; 1179 and 1074; 1116 and 983 cm(-1) in the IR spectra, respectively. Copyright (C) 2010 John Wiley & Sons, Ltd.

    Original languageEnglish
    Pages (from-to)1306-1317
    Number of pages12
    JournalJournal of Raman Spectroscopy
    Volume41
    Issue number10
    DOIs
    Publication statusPublished - Oct 2010

    Keywords

    • Raman spectra
    • FTIR spectra
    • DFT
    • rhodanines
    • normal coordinate analysis
    • MONOSUBSTITUTED AMIDES
    • INFRARED SPECTRA
    • COMPLEXES
    • GEOMETRY
    • DENSITY
    • SILVER

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