Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
3.1. Structure and Aromaticity
3.2. Electronic and Bonding Properties
3.3. Energies and Interactions in the Cr3-Cor2 Complex
3.4. Hydrogenation of CO2 to Formic Acid
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Complex | Cr–R (Å) | Cr–C (Å) | C–C′ (Å) |
---|---|---|---|
Cr3-Cor2 (This work) | 1.595 | 2.142 | 3.206 |
Cr-Bz2 (theo) [37] | 1.616 | 2.152 | 3.232 |
Cr-Bz2 (exp) [37] | 1.613 | 2.150 | 3.226 |
Aromaticity Index | Coronene | Cr3-Cor2 Complex |
---|---|---|
HOMA | 0.701/0.791 | 0.672/0.281/0.213 |
NICS(ZZ)0 | 19.2/−12.84 | −25.4/13.8/33.7 |
NICS(ZZ)1 | −6.97/−31.37 | −33.8/−7.9/6.4 |
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Guillén, L.G.; Fomina, L.; Salcedo, R. Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study. Physchem 2023, 3, 342-354. https://doi.org/10.3390/physchem3030024
Guillén LG, Fomina L, Salcedo R. Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study. Physchem. 2023; 3(3):342-354. https://doi.org/10.3390/physchem3030024
Chicago/Turabian StyleGuillén, Luis G., Lioudmila Fomina, and Roberto Salcedo. 2023. "Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study" Physchem 3, no. 3: 342-354. https://doi.org/10.3390/physchem3030024