A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

The performance of density functionals and wavefunction methods for describing the thermodynamics and kinetics of hydride reductions of 2‐substituted cyclohexanones has been evaluated for the first time. A variety of exchange correlation functionals ranging from generalized gradient approximations t...

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Detalhes bibliográficos
Publicado no:ChemistryOpen
Main Authors: Deraet, Xavier, Woller, Tatiana, Van Lommel, Ruben, De Proft, Frank, Verniest, Guido, Alonso, Mercedes
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2019
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6594353/
https://ncbi.nlm.nih.gov/pubmed/31293871
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/open.201900085
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