3 years ago

DFT Study on C–F Bond Activation by Group 14 Dialkylamino Metalylenes: A Competition between Oxidative Additions versus Substitution Reactions

DFT Study on C–F Bond Activation by Group 14 Dialkylamino Metalylenes: A Competition between Oxidative Additions versus Substitution Reactions
Debasis Koley, Totan Mondal, Sriman De
A systematic computational study has been performed to investigate the central atom and ligand dependent regioselective C−F bond activation of pentafluoropyridine by group 14 dialkylamino metalylenes. The preferable oxidative addition reaction over metathesis/substitution of substituted silylenes can be explained on the basis of electron concentration and the HOMO−LUMO gap between the reacting substrates. However, the dramatic switch between oxidative addition and metathesis in substituted germylenes and stannylenes depends on both the electronic and steric nature of the substituents.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01615

DOI: 10.1021/acs.inorgchem.7b01615

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