On the electronic structure of [W(WS4)2] |
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Authors: | Mohamed A. Makhyoun |
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Affiliation: | Chemistry Department, Faculty of Science, Alexandria University, Egypt |
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Abstract: | The ground-state electronic structure of W3S82− has been calculated using the relativistic SCF-MS-X method. The results confirm a formal oxidation state of +2 for the central tungsten atom and a + 6 oxidation state for the terminal ones. A W---|W σ bond is detected within the 7a1g molecular orbital leading to a W---|W bond order of 1/2. The energy order of the X MOs of ligand field interest, localized on the central metal ion, is explained based on the simple angular overlap approach taking into consideration the W---|W interactions. |
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