Spectroscopic Characterization of Model Compounds, Reactants, and Byproducts Connected with an Isocyanate Production Chain

Aromatic amines and amine hydrochloride salts play an important part in certain large-scale isocyanate production chains. For the first time, via a combination of periodic-DFT calculations, infrared spectroscopy, and inelastic neutron scattering, this work provides a comprehensive vibrational assign...

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Bibliographic Details
Published in:Industrial & engineering chemistry research 2018-06, Vol.57 (22), p.7355-7362
Main Authors: Gibson, Emma K, Callison, June, Winfield, John M, Sutherland, Andrew, Carr, Robert H, Eaglesham, Archie, Parker, Stewart F, Lennon, David
Format: Article
Language:English
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Summary:Aromatic amines and amine hydrochloride salts play an important part in certain large-scale isocyanate production chains. For the first time, via a combination of periodic-DFT calculations, infrared spectroscopy, and inelastic neutron scattering, this work provides a comprehensive vibrational assignment of 4-benzylaniline (C6H4CH2C6H4NH2), 4,4′-methylene­dianiline (H2NC6H4CH2C6H4NH2), and their associated amine hydrochloride salts. Deuterated analogues are additionally utilized to assist vibrational assignments. The heightened awareness of vibrational transitions for these technically relevant reagents and byproducts provides the opportunity to apply infrared spectroscopy as an in-line diagnostic tool within the industrial-scale process operation.
ISSN:0888-5885
1520-5045
DOI:10.1021/acs.iecr.8b00853