Comparison of structures and energies of CH(5)(2+•) with CH(4)(+•) and their possible role in superacidic methane activation
Contrary to previous theoretical studies at the UHF/6-31G* level, the methonium radical dication CH(5)(2+) is not a C(s) symmetrical structure with a 2e—3c bond but a C(2v) symmetrical structure 1 with two 2e—3c bonds (at the UHF/6-31G**, UMP2/6-31G**, and UQCISD(T)/6-311G** levels). The C(s) symmet...
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| Veröffentlicht in: | Proc Natl Acad Sci U S A |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
National Academy of Sciences
1997
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| Schlagworte: | |
| Online-Zugang: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC23401/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/11038583/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.94.21.11159 |
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