Vibrational spectroscopy and DFT calculations of N,N '-dicyclohexylcarbodiimide

Babur Z. Chowdhry, Trevor J. Dines, Stephen A. Leharne, John P. Ryall, Iqbal T. Shadi, Robert Withnall

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    Abstract

    Infrared (IR) and Raman spectra were obtained for N,N'-dicyclohexylcarbodiimide (DCC) in the solid state and in CHCl3 solution. Structures and vibrational spectra of isolated, gas-phase DCC molecules with C-2 and C-i symmetries, computed at the B3-LYP/cc-pVTZ level, show that the IR and Raman spectra provide convincing evidence for a C-2 structure in both the solid state and in CHCl3 solution. Using a scaled quantum-chemical force field, these density functional theory calculations have provided detailed assignments of the observed IR and Raman bands in terms of potential energy distributions. Comparison of solid-state and solution spectra, together with a Raman study of the melting behaviour of DCC, revealed that no solid-state effects were evident in the spectra. Copyright (C) 2010 John Wiley & Sons, Ltd.

    Original languageEnglish
    Pages (from-to)230-238
    Number of pages9
    JournalJournal of Raman Spectroscopy
    Volume42
    Issue number2
    DOIs
    Publication statusPublished - Feb 2011

    Keywords

    • Raman spectroscopy
    • IR spectroscopy
    • N,N '-dicyclohexylcarbodiimide
    • DFT calculations
    • FORCE-CONSTANTS
    • AB-INITIO
    • CRYSTAL
    • DENSITY

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