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- W2952206549 abstract "The structure and bonding in oxidized and reduced decatungstate anions have been investigated using density-functional methods. The computational−experimental agreement is good for the geometrical parameters of the oxidized species. The electronic structure of the anions has been probed with molecular-orbital, Mulliken−Mayer, and bonding-energy approaches, and the various analyses are in general accordance with spectroscopic evidence and theoretical models. The results have indicated that W−O interactions are largely W d−O p in character, and that σ and π bonds link the metal centers to terminal and bridging (O2c) oxygen atoms. Some W−O2c orbital interactions can be represented as [W4O4] or [W6O6] closed-loop structures, but these bonding modes have not been found to make a particularly outstanding contribution to the stability of the molecules. Mayer indexes correspond to (fractional) multiple, approximately single, and low-order character for terminal, bridging, and internal bonds, respectively, and the..." @default.
- W2952206549 created "2019-06-27" @default.
- W2952206549 creator A5027699970 @default.
- W2952206549 creator A5069332108 @default.
- W2952206549 date "2010-05-19" @default.
- W2952206549 modified "2023-09-25" @default.
- W2952206549 title "ChemInform Abstract: Structure and Bonding in [W10O32]n- Isopolyanions" @default.
- W2952206549 cites W1485884238 @default.
- W2952206549 doi "https://doi.org/10.1002/chin.200239003" @default.
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