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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Direct Evidence for Reaction between Cellulose and CO2from Nuclear Magnetic Resonance

Author

  • Maria Gunnarsson
  • Diana Bernin
  • Merima Hasani
  • Mikael Lund
  • Erik Bialik

Summary, in English

The direct reaction between carbohydrates and CO2 has recently attracted attention in the context of cellulose dissolution and derivatization as well as carbon capture applications. We have directly demonstrated the formation of cellulose carbonate upon the introduction of CO2 into a non-aqueous cellulose solution by nuclear magnetic resonance spectroscopy. Comparison of the observed spectra with accurate electronic structure calculations of the changes in chemical shifts upon reaction allowed us to confirm the expectation that CO2 reacts with the hydroxyl group on carbon 6 of the cellulose but not exclusively this hydroxyl group. We found good agreement between predicted and measured chemical shifts using a simple computational method.

Department/s

  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration
  • LINXS - Institute of advanced Neutron and X-ray Science

Publishing year

2021-10-25

Language

English

Pages

14006-14011

Publication/Series

ACS Sustainable Chemistry and Engineering

Volume

9

Issue

42

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • Carbon capture
  • Carbonic acid hemiesters
  • Cellulose dissolution
  • Electronic structure calculations
  • NMR
  • Organic carbonates

Status

Published

ISBN/ISSN/Other

  • ISSN: 2168-0485