Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes
نویسندگان
چکیده
منابع مشابه
Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes.
The relative energies of side-on versus end-on binding of molecular oxygen to a supported Cu(I) species, and the singlet versus triplet nature of the ground electronic state, are sensitive to the nature of the supporting ligands and, in particular, depend upon their geometric arrangement relative to the O2 binding site. Highly correlated ab initio and density functional theory electronic struct...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2008
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp800627e