Electronic structure of metal oxide dications with ammonia ligands and their reactivity towards the selective conversion of methane to methanol
High-level quantum chemical calculations are performed for the (NH3)MO2+ and (NH3)5MO2+ species (M = Ti-Cu), extending our previous work on the bare MO2+ ions. The potential energy curves along the M-O distance are constructed for the ground and multiple excited electronic states of (NH3)MO2+ and ar...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2024-12-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2024.1508515/full |
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