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- W2313230409 abstract "Extended Huckel Molecular Orbital (EHMO) calculations were carried out on octahedral transition metal clusters with general formula (M6X8 iY6 a) (M = Molybdenum; X and Y = π-Donor Ligands) in order to rationalize their electronic structure. In these species the opti- mal metallic electron (ME) count is of 24 but for many clusters experimentally synthesized, the ME count can vary from 20 to 48 without dramatically altering the architecture of the octahedral cluster. Herein are reported the geometrical parameters and electronic properties, of a series of clusters with 20 to 24 valence electrons per cluster. The calculated characteristics for all the considered structures are in excel- lent agreement with the experimental ones and requires to learn more about the relationships that exist between their structural arrangement and electronic properties especially the number of electrons available for metal-metal bonding in M6 octahedral clusters. Keywords- Cluster Compounds, Molybdenum, Electron counting, Extended Huckel Molecular Orbital (EHMO) calculations, Electronic Struc- ture, Frontier orbitals." @default.
- W2313230409 created "2016-06-24" @default.
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- W2313230409 date "2012-12-30" @default.
- W2313230409 modified "2023-09-27" @default.
- W2313230409 title "THEORETICAL INVESTIGATION OF ELECTRONIC STRUCTURE AND BONDING IN MOLYBDENUM FACE-BRIDGED OCTAHEDRAL CLUSTERS WITH Π-DONOR LIGANDS" @default.
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- W2313230409 doi "https://doi.org/10.9735/0975-3699.4.2.130-133" @default.
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