Quantum Chemical Analyses of BH4− and BH3OH− Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force

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. “Computational...

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Bibliographic Details
Published in:Chemphyschem 2017-11, Vol.18 (22), p.3090-3090
Main Authors: Groenenboom, Mitchell C., Keith, John A.
Format: Article
Language:English
Subjects:
Carbon dioxide
Quantum chemistry
Online Access:Get full text
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Summary: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. “Computational quantum chemistry and umbrella sampling are used to study how free energy contributions affect aqueous‐phase hydride transfers to CO2 at room temperature. Explicit sampling of solvent configurations along reaction pathways is recommended for future mechanistic studies of CO2 reduction catalysts…” This and more about the story behind the front cover can be found in the Full Paper at 10.1002/cphc.201700608.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201701161