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Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds
[Image: see text] CCSD(T) methods in conjunction with correlation consistent basis sets are used to predict the pK(a) for the deprotonation of methane in a 3d metal ion adduct, [M···CH(4)](+) (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model. Results sho...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6893961/ https://www.ncbi.nlm.nih.gov/pubmed/31815216 http://dx.doi.org/10.1021/acsomega.9b02038 |