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Vibrational Study of Alkyl Isocyanates in Solution

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The v asym.NCO frequencies for alkyl isocyanates occur at higher frequency in CHCl3 solution than in CCl4 solution. With the exception of tert-butyl isocyanate, the v asym.NCO mode increases in frequency as the mole % CHCl3/CCl4 increases. The v asym.NCO mode for tert-butyl analog increases in frequency up to a certain mole % CHCl3/CCl4 and then v asym.NCO decreases in frequency. The v asym.NCO mode for n-butyl isocyanate occurs at an exceptionally high frequency for the alkyl isocyanates studied, and this result is explained in terms of the formation of a pseudo-six-membered intermolecular hydrogen-bonded ring. Inductive and steric factors also influence the type and form of solvent/solute complexes formed vs. mole % CHCl3/CCl4 as determined by study of the v asym.NCO frequencies. In general, the v asym.NCO and the v sym.NCO modes for alkyl isocyanates decrease in frequency as the number of hydrogen atoms on the α-carbon atom of the alkyl group decreases from 3, to 2, to 1, to 0. Some of the alkyl isocyanates exhibit two significant IR bands in the region expected for v asym.NCO, and the methyl analog exhibits three significant bands in this region of the spectrum. These IR bands are the result of v asym.NCO in Fermi resonance with combination tones, and the unperturbed frequencies have been calculated with the use of the recorded data.

Keywords: Alkyl isocyanates; Antisymmetric NCO stretching; CHCl3/CCl4 solutions; Hydrogen bonding; Inductive effects; Infrared; Molecular structure; Raman spectroscopy; Solution studies; Steric factors

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/0003702924124394

Affiliations: The Dow Chemical Company, Analytical Sciences Laboratory, 1897F Building, Midland, Michigan 48667

Publication date: June 1, 1992

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