Vibrational spectroscopy and DFT calculations of N,N′-dicyclohexylcarbodiimide
Version of Record online: 20 APR 2010
Copyright © 2010 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Volume 42, Issue 2, pages 230–238, February 2011
How to Cite
Chowdhry, B. Z., Dines, T. J., Leharne, S. A., Ryall, J. P., Shadi, I. T. and Withnall, R. (2011), Vibrational spectroscopy and DFT calculations of N,N′-dicyclohexylcarbodiimide. J. Raman Spectrosc., 42: 230–238. doi: 10.1002/jrs.2674
- Issue online: 15 FEB 2011
- Version of Record online: 20 APR 2010
- Manuscript Accepted: 5 MAR 2010
- Manuscript Received: 27 JAN 2010
- Raman spectroscopy;
- IR spectroscopy;
- DFT calculations
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 C2 and Ci symmetries, computed at the B3-LYP/cc-pVTZ level, show that the IR and Raman spectra provide convincing evidence for a C2 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 © 2010 John Wiley & Sons, Ltd.