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Computational Study on Homolytic Bond Energies of the Ag–X (X = C, O, and H) Complexes and Hammett-Type Analysis of Reactivity
[Image: see text] Thirty-seven calculation methods were benchmarked against the available experimental bond lengths and energies data regarding the Ag–X bonds. The theoretical protocol PBE0/VDZ//ωB97x-D/mVTZ was found to be capable of accurately predicting the homolytic bond dissociation energies (B...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697619/ https://www.ncbi.nlm.nih.gov/pubmed/34963973 http://dx.doi.org/10.1021/acsomega.1c05563 |