Vibrational spectroscopy and DFT calculations of N,N′-dicyclohexylcarbodiimide
Chowdhry, Babur Z., Dines, Trevor J., Leharne, Stephen A., Ryall, John P., Shadi, Iqbal T. and Withnall, Robert (2011) Vibrational spectroscopy and DFT calculations of N,N′-dicyclohexylcarbodiimide. Journal of Raman Spectroscopy, 42 (2). pp. 230-238. ISSN 0377-0486 (doi:10.1002/jrs.2674)Full text not available from this repository.
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.
|Additional Information:|| First published online: 20 Apr 2010.  ISSN 0377-0486 (Print), 1097-4555 (Online)|
|Uncontrolled Keywords:||Raman spectroscopy, IR spectroscopy, N,N-'-dicyclohexylcarbodiimide, DFT calculations|
|Subjects:||T Technology > T Technology (General)
T Technology > TK Electrical engineering. Electronics Nuclear engineering
|Faculty / Department / Research Groups:||Faculty of Engineering & Science > Department of Life & Sports Sciences
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
|Last Modified:||05 Dec 2016 11:20|
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