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

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)

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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 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.

Item Type: Article
Additional Information: [1] First published online: 20 Apr 2010. [2] 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 Group: Faculty of Engineering & Science > Department of Life & Sports Sciences
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Related URLs:
Last Modified: 05 Dec 2016 11:20
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/7575

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