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Comprehensive vibrational spectroscopic characterization of nylon-6 precursors for precise tracking of the Beckmann rearrangement

Comprehensive vibrational spectroscopic characterization of nylon-6 precursors for precise tracking of the Beckmann rearrangement
Comprehensive vibrational spectroscopic characterization of nylon-6 precursors for precise tracking of the Beckmann rearrangement
As a key step in nylon‐6 synthesis, the Beckmann rearrangement is an ongoing target of catalytic studies that seek to improve the sustainability of polymer manufacture. Whilst solid‐acid catalysts (predominantly zeotypes) have proven effective for this transformation, the development of more active and selective systems demands an understanding of fundamental catalytic mechanisms. In this undertaking, in situ and operando characterization techniques can be informative, provided rigorous spectroscopic groundwork is in place. Thus, to facilitate mechanistic studies we present a detailed investigation of the vibrational spectra of cyclohexanone oxime, ε‐caprolactam and their D10‐isotopomers, in the solid state. Variable‐temperature infrared (150 ‐ 300 K) and Raman (10 ‐ 300 K) spectra are reported alongside inelastic neutron scattering data. Moreover, where key vibrational modes have been assigned with the aid of periodic density functional theory calculations, it has been possible to include hydrogen‐bonding interactions explicitly.
Neutron spectroscopy, Infared spectroscopy, Raman spectroscopy, catalysis
1439-4235
Chapman, Stephanie
02fa6ac4-c0e7-4cd3-8ffb-bf1c88cbfd45
O'Malley, Alexander J.
9a7506b9-31f7-4ec5-aa95-b8d4cbbba477
Parker, Stewart F.
fa284f3b-cd03-4981-b968-0335285a7aec
Raja, Robert
74faf442-38a6-4ac1-84f9-b3c039cb392b
Chapman, Stephanie
02fa6ac4-c0e7-4cd3-8ffb-bf1c88cbfd45
O'Malley, Alexander J.
9a7506b9-31f7-4ec5-aa95-b8d4cbbba477
Parker, Stewart F.
fa284f3b-cd03-4981-b968-0335285a7aec
Raja, Robert
74faf442-38a6-4ac1-84f9-b3c039cb392b

Chapman, Stephanie, O'Malley, Alexander J., Parker, Stewart F. and Raja, Robert (2018) Comprehensive vibrational spectroscopic characterization of nylon-6 precursors for precise tracking of the Beckmann rearrangement. ChemPhysChem. (doi:10.1002/cphc.201800721).

Record type: Article

Abstract

As a key step in nylon‐6 synthesis, the Beckmann rearrangement is an ongoing target of catalytic studies that seek to improve the sustainability of polymer manufacture. Whilst solid‐acid catalysts (predominantly zeotypes) have proven effective for this transformation, the development of more active and selective systems demands an understanding of fundamental catalytic mechanisms. In this undertaking, in situ and operando characterization techniques can be informative, provided rigorous spectroscopic groundwork is in place. Thus, to facilitate mechanistic studies we present a detailed investigation of the vibrational spectra of cyclohexanone oxime, ε‐caprolactam and their D10‐isotopomers, in the solid state. Variable‐temperature infrared (150 ‐ 300 K) and Raman (10 ‐ 300 K) spectra are reported alongside inelastic neutron scattering data. Moreover, where key vibrational modes have been assigned with the aid of periodic density functional theory calculations, it has been possible to include hydrogen‐bonding interactions explicitly.

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Chapman et al 2018 ChemPhysChem - Accepted Manuscript
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Accepted/In Press date: 25 September 2018
e-pub ahead of print date: 25 September 2018
Keywords: Neutron spectroscopy, Infared spectroscopy, Raman spectroscopy, catalysis

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Local EPrints ID: 423624
URI: http://eprints.soton.ac.uk/id/eprint/423624
ISSN: 1439-4235
PURE UUID: 07271cf6-d4b2-4cb9-87be-62db1b650695
ORCID for Robert Raja: ORCID iD orcid.org/0000-0002-4161-7053

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Date deposited: 27 Sep 2018 16:30
Last modified: 18 Feb 2021 17:07

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Contributors

Author: Stephanie Chapman
Author: Alexander J. O'Malley
Author: Stewart F. Parker
Author: Robert Raja ORCID iD

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