80
M. H. Mahyuddin et al.
Fig. 2 Homolytic hydrogen atom abstraction of methane over a [Cu 2 (μ-O)] 2+ -MOR and b [Cu 3 (μO) 3 ] 2+ -MOR in the corresponding ground state, calculated by using periodic DFT-PBE method.
Energies are in kcal/mol. Reproduced with permission from Ref. [43]. Copyright 2018 American
Chemical Society
Scheme 2 Changes in the electronic structure of [Cu–O–Cu] 2+ active species along the reaction
of methane activation (reactant complex → radical intermediate). The orbital with an unpaired
electron is shown for Cu 2+ , · CH 3 , O · , and · OH
state remains unchanged (i.e., triplet or open-shell singlet state) since each of the
hydroxyl and the
· CH 3 has one unpaired electron (Scheme 2b).
M. H. Mahyuddin et al.
Fig. 2 Homolytic hydrogen atom abstraction of methane over a [Cu 2 (μ-O)] 2+ -MOR and b [Cu 3 (μO) 3 ] 2+ -MOR in the corresponding ground state, calculated by using periodic DFT-PBE method.
Energies are in kcal/mol. Reproduced with permission from Ref. [43]. Copyright 2018 American
Chemical Society
Scheme 2 Changes in the electronic structure of [Cu–O–Cu] 2+ active species along the reaction
of methane activation (reactant complex → radical intermediate). The orbital with an unpaired
electron is shown for Cu 2+ , · CH 3 , O · , and · OH
state remains unchanged (i.e., triplet or open-shell singlet state) since each of the
hydroxyl and the
· CH 3 has one unpaired electron (Scheme 2b).