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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الحاوية / القاعدة:	Frontiers in Chemistry
المؤلفون الرئيسيون:	Emily E. Claveau, Evangelos Miliordos
التنسيق:	مقال
اللغة:	الإنجليزية
منشور في:	Frontiers Media S.A. 2024-12-01
الموضوعات:	multireference approach catalysis methane-to-methanol hydrogen bonding ammonia ligand first-row transition metal complexes
الوصول للمادة أونلاين:	https://www.frontiersin.org/articles/10.3389/fchem.2024.1508515/full