Electron delocalization and magnetic state of doubly-reduced polyoxometalates.

Abstract

Different mechanisms of spin pairing in doubly reduced polyoxometalates are studied on the basis of quantum-chemical DFT calculations. Using the nitrosyl derivative of decamolybdate [Mo(10)O(25)(OMe)(6)(NO)](-) (I) as an example, we elucidate an important role of the delocalization of "blue electrons". The charge distributions and spin states are studied… (More)

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Cite this paper

@article{Duclusaud2001ElectronDA, title={Electron delocalization and magnetic state of doubly-reduced polyoxometalates.}, author={H{\'e}l{\`e}ne Duclusaud and Serguei A. Borshch}, journal={Journal of the American Chemical Society}, year={2001}, volume={123 12}, pages={2825-9} }