Iron−Molybdenum Electron Delocalization in Substituted Keggin Polyoxoanions
- 1 July 1999
- journal article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 38 (15) , 3489-3493
- https://doi.org/10.1021/ic990183u
Abstract
The quantum-chemical DFT calculations of fragments of molybdophosphoric Keggin polyoxoanion and its iron-substituted derivative are performed. It is shown that fragment calculations reproduce well local geometry and charge distribution in the whole polyoxoanion. It is found that the equilibrium Fe(II) + Mo(VI) <--> Fe(III) + Mo(V) can be realized in iron-substituted Keggin polyoxoanions. It gives an interesting example of participation of heteroatoms in polyoxoanion addenda in the electron delocalization processes.Keywords
This publication has 31 references indexed in Scilit:
- Acidity of Keggin-Type Heteropolycompounds Evaluated by Catalytic Probe Reactions, Sorption Microcalorimetry, and Density Functional Quantum Chemical CalculationsThe Journal of Physical Chemistry B, 1998
- Electronic Structure of the Highly Reduced Polyoxoanion [PMo12O40(VO)2]5-: A DFT StudyInorganic Chemistry, 1998
- Ab Initio Study of the Relative Basicity of the External Oxygen Sites in M2W4O194-(M = Nb and V)Inorganic Chemistry, 1998
- Heteropolyacid catalystsCurrent Opinion in Solid State and Materials Science, 1997
- Synthesis and Characterization of the Mixed-Valence Diamagnetic Two-Electron-Reduced Isopolytungstate [W10O32]6-. Evidence for an Asymmetric d-Electron Distribution over the Tungsten SitesInorganic Chemistry, 1996
- Evaluations of a General NMR Method, Based on Properties of Heteropoly Blues, for Determining Rates of Electron Transfer through Various Bridges. New Mixed-Mixed Valence ComplexesJournal of the American Chemical Society, 1995
- The "Alternate" Keggin Ion: A Theoretical Study of the Stability Factors for the .beta.-Keggin Ion in Comparison with the Corresponding .alpha.-Keggin IonChemistry of Materials, 1994
- The electronic structure of Keggin anion (PW12O40)3− and catalytic propertiesInternational Journal of Quantum Chemistry, 1992
- Electronic structures of XMo12O40 heteropolyanions (X = P, As, Si, and Ge) and their reduction behaviorJournal of Catalysis, 1988
- Electronic structure and redox mechanism of dodecamolybdophosphateThe Journal of Physical Chemistry, 1986