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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...
Shranjeno v:
| Main Authors: | , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
The National Academy of Sciences of the USA
1997
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC23401/ https://ncbi.nlm.nih.gov/pubmed/11038583 |
| Oznake: |
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