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- W2012110344 endingPage "131" @default.
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- W2012110344 abstract "DFT calculations with full geometry optimization have been performed on the series of hypothetical and characterized binuclear compounds of general formula (L3M)2(C12N2H8) (M = Mo and Mn, L3 = (CO)3, (PH3)3 and Cp− and C12N2H8 = phenazine ligand). The various structures with syn and anti configurations have been investigated. The phenazine ligand can bind to the metals involving its C6 and C4N2 rings through η6–η4 and η6–η6 coordination modes giving rise to syn and anti structures, respectively, in agreement with the favored 34 electron count with closed-shell and open-shell configurations. This study has shown that the electronic communication between the metal centers depends on their oxidation state and the attached ligands. A more crowded attached ligand imposes an anti configuration despite its electron deficiency." @default.
- W2012110344 created "2016-06-24" @default.
- W2012110344 creator A5051975813 @default.
- W2012110344 creator A5064649441 @default.
- W2012110344 date "2013-03-01" @default.
- W2012110344 modified "2023-09-25" @default.
- W2012110344 title "Molecular properties and electronic structure of phenazine ligand in binuclear molybdenum and manganese metal complexes: A density functional theory study" @default.
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- W2012110344 doi "https://doi.org/10.1016/j.poly.2012.12.029" @default.
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