Publication detail

Cyclic Carbonate Formation from Epoxides and CO2 Catalyzed by Sustainable Alkali Halide-Glycol Complexes: A DFT Study to Elucidate Reaction Mechanism and Catalytic Activity

BUTERA, V. DETZ, H.

Original Title

Cyclic Carbonate Formation from Epoxides and CO2 Catalyzed by Sustainable Alkali Halide-Glycol Complexes: A DFT Study to Elucidate Reaction Mechanism and Catalytic Activity

Type

journal article in Web of Science

Language

English

Original Abstract

We provide a comprehensive DFT investigation of the mechanistic details of CO2 fixation into styrene oxide to form styrene carbonate, catalyzed by potassium iodide-tetraethylene glycol complex. A detailed view on the intermediate steps of the overall reaction clarifies the role of hydroxyl substances as co-catalysts for the alkali halide-catalyzed cycloaddition. The increase of iodide nucleophilicity in presence of tetraethylene glycol is examined and rationalized by NBO and Hirshfeld charge analysis, and bond distances. We explore how different alkali metal salts and glycols affect the catalytic performance. Our results provide important hints on the synthesis of cyclic carbonates from CO2 and epoxides promoted by alkali halides and glycol complexes, allowing the development of more efficient catalysts.

Keywords

DENSITY-FUNCTIONAL THERMOCHEMISTRY; ORGANIC CARBONATES; IONIC LIQUIDS; INTERMOLECULAR INTERACTIONS; PROPYLENE-OXIDE; DIOXIDE; CYCLOADDITION; FIXATION; POLY(OXYETHYLENE); TRANSFORMATION

Authors

BUTERA, V.; DETZ, H.

Released

28. 7. 2020

Publisher

AMER CHEMICAL SOC

Location

WASHINGTON

ISBN

2470-1343

Periodical

ACS OMEGA

Year of study

5

Number

29

State

United States of America

Pages from

18064

Pages to

18072

Pages count

9

URL

https://pubs.acs.org/doi/abs/10.1021/acsomega.0c01572

Full text in the Digital Library

http://hdl.handle.net/11012/201800

BibTex

@article{BUT165574,
  author="Valeria {Butera} and Hermann {Detz}",
  title="Cyclic Carbonate Formation from Epoxides and CO2 Catalyzed by Sustainable Alkali Halide-Glycol Complexes: A DFT Study to Elucidate Reaction Mechanism and Catalytic Activity",
  journal="ACS OMEGA",
  year="2020",
  volume="5",
  number="29",
  pages="18064--18072",
  doi="10.1021/acsomega.0c01572",
  issn="2470-1343",
  url="https://pubs.acs.org/doi/abs/10.1021/acsomega.0c01572"
}