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- W2969851641 abstract "The structures and interconversion pathway between the [Cu2(μ-η2:η2-O2)]2+ and [Cu2(μ-O)2]2+ isomers of model systems with three ammonia ligands per copper center are investigated using both density functional theory with a B3LYP functional (B3LYP-DFT) and multiconfigurational perturbation theory (CASSCF/CASPT2). Both methods lead to thoroughly different results for the relative energy of both isomers. The CASPT2 results reveal an intrinsic stabilization of the [Cu2(μ-O)2]2+ isomer, thus indicating that the presence of a [Cu2(μ-η2:η2-O2)]2+ core in the respiratory proteins must be brought back to the presence of bulky capping ligands and/or to external effects caused by solvents and counterions. Both isomers are found to be diamagnetic. For the [Cu2(μ-η2:η2-O2)]2+ isomer an antiferromagnetic coupling constant, −2J, of 4209 cm-1 is calculated at the CASPT2 level. On the other hand, in the [Cu2(μ-O)2]2+ isomer, the lowest 3Bu state is calculated at 9316 cm-1, but is found to correspond instead to an oxygen ..." @default.
- W2969851641 created "2019-08-29" @default.
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- W2969851641 date "1997-01-01" @default.
- W2969851641 modified "2023-09-23" @default.
- W2969851641 title "Theoretical Study of the Interconversion of O2 Binding Dicopper Complexes" @default.
- W2969851641 hasPublicationYear "1997" @default.
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