Gibson, E. K. , Callison, J., Winfield, J. M., Sutherland, A. , Carr, R. H., Eaglesham, A., Parker, S. F. and Lennon, D. (2018) Spectroscopic characterization of model compounds, reactants, and byproducts connected with an isocyanate production chain. Industrial and Engineering Chemistry Research, 57(22), pp. 7355-7362. (doi: 10.1021/acs.iecr.8b00853)
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162643.pdf - Accepted Version 1MB |
Abstract
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.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Winfield, Professor John and Gibson, Dr Emma and Lennon, Professor David and Sutherland, Professor Andrew |
| Authors: | Gibson, E. K., Callison, J., Winfield, J. M., Sutherland, A., Carr, R. H., Eaglesham, A., Parker, S. F., and Lennon, D. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Industrial and Engineering Chemistry Research |
| Publisher: | American Chemical Society |
| ISSN: | 0888-5885 |
| ISSN (Online): | 0888-5885 |
| Published Online: | 15 May 2018 |
| Copyright Holders: | Copyright © 2018 American Chemical Society |
| First Published: | First published in Industrial and Engineering Chemistry Research 57(22): 7355-7362 |
| Publisher Policy: | Reproduced in accordance with the publisher copyright policy |
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