Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives
- Resource Type
- Authors
- Yusif Abdullayev; Nazani Karimova; Leonardo A. Schenberg; Lucas C. Ducati; Jochen Autschbach
- Source
- Physical Chemistry Chemical Physics. 25:8624-8630
- Subject
- General Physics and Astronomy
Physical and Theoretical Chemistry
- Language
- ISSN
- 1463-9084
1463-9076
Ionic liquid-catalyzed CO2 fixation to heterocyclic carbonyl derivatives is studied computationally. DFT and MD simulations show that carbon dioxide can be easily fixated using the utilized substrates in ionic liquid media.