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- W2049619496 abstract "Semi-empirical quantum chemical methods were used to study the character of redox orbitals in metal-tris-2,2′-bipyridine complexes forming ligand-based redox series. The mutual interaction of ligands was treated using a model ligand cluster. For this system the delocalized molecular orbitals were transformed into a set of localized orbitals. The electron repulsions within this system were described by the Hubbard Hamiltonian into which the interaction with the solvent was included. The model developed reflects fully and rationalizes the experimentally observed regularities in the pattern of standard redox potentials of ligand-based redox series and makes it possible to compare the behaviour of free and coordinated molecules." @default.
- W2049619496 created "2016-06-24" @default.
- W2049619496 creator A5059647078 @default.
- W2049619496 creator A5081270411 @default.
- W2049619496 date "1987-12-01" @default.
- W2049619496 modified "2023-10-16" @default.
- W2049619496 title "A model calculation of redox potential sequence of systems with mutually interacting redox centers: M(bpy)(2-n)+3 systems" @default.
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- W2049619496 doi "https://doi.org/10.1016/0301-0104(87)85066-8" @default.
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