Comprehensive Vibrational Spectroscopic Characterization of Nylon-6 Precursors for Precise Tracking of the Beckmann Rearrangement

Stephanie Chapman, Alexander J. O'malley, Stewart F. Parker, Robert Raja

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)
26 Downloads (Pure)

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, 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.
Original languageEnglish
Pages (from-to)3196-3203
Number of pages8
JournalChemPhysChem
Volume19
Issue number23
Early online date12 Oct 2018
DOIs
Publication statusPublished - 5 Dec 2018

Keywords

  • Raman spectroscopy
  • catalysis
  • infrared spectroscopy
  • neutron spectroscopy
  • nylon

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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