Quantum Chemical Analyses of BH 4 − and BH 3 OH − Hydride Transfers to CO 2 in Aqueous Solution with Potentials of Mean Force
| Autor: | John A. Keith, Mitchell C. Groenenboom |
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| Rok vydání: | 2017 |
| Předmět: |
Reaction mechanism
Aqueous solution 010304 chemical physics Hydride Chemistry Aqueous two-phase system Thermodynamics 010402 general chemistry 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Molecular dynamics 0103 physical sciences Molecule Density functional theory Physical and Theoretical Chemistry Umbrella sampling Atomic physics |
| Zdroj: | ChemPhysChem. 18:3148-3152 |
| ISSN: | 1439-7641 1439-4235 |
| DOI: | 10.1002/cphc.201700608 |
| Popis: | The front cover artwork is provided by the authors. The image shows two very different energy profiles for the same aqueous phase hydride transfer from a hydride donor (BH3OH−) to a CO2 molecule as modeled at 0 K and 300 K. Read the full text of the article at 10.1002/cphc.201700608. |
| Databáze: | OpenAIRE |
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