Detail publikace

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.

Originální název

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

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

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

Autoři

BUTERA, V.; DETZ, H.

Vydáno

28. 7. 2020

Nakladatel

AMER CHEMICAL SOC

Místo

WASHINGTON

ISSN

2470-1343

Periodikum

ACS OMEGA

Ročník

5

Číslo

29

Stát

Spojené státy americké

Strany od

18064

Strany do

18072

Strany počet

9

URL

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

Plný text v Digitální knihovně

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"
}