Published March 12, 2009
| Published + Supplemental Material
Journal Article
Open
C–H activation in strongly acidic media. The co-catalytic effect of the reaction medium
Chicago
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Abstract
Quantum mechanical (QM) results are used to establish the role of sulfuric acid solvent in facilitating the reaction between Pt^(II)(bpym)Cl_2 (bpym = 2,2'-bipyrimidinyl) and methane; coordination of methane to the platinum catalyst is found to be catalyzed by the acidic medium
Additional Information
© The Royal Society of Chemistry 2009. Received (in Cambridge, UK) 5th December 2008, Accepted 2nd February 2009. First published on the web 12th March 2009. These quantum mechanical calculations use the B3LYP flavour of density functional theory (DFT) as described in the ESIw. We use the Hay and Wadt small core angular momentum projected effective core potential while treating the H, C, N, O, S and Cl atoms as all electron and using a triple zeta quality basis set. Most important is the use of the PBF continuum solvent method of Jaguar (using a solvent radius of 2.205 A ˚ and a dielectric constant of 98), which we find leads to accurate pKa values and solvation energies. Some ions required explicit solvation, which is discussed more in the ESI.Attached Files
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Supplemental Material - b821854d.pdf
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Additional details
- Eprint ID
- 14802
- DOI
- 10.1039/b821854d
- Resolver ID
- CaltechAUTHORS:20090805-072223846
- Created
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2009-08-06Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field