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Nina S. Emel'yanova, Alexander F. Shestakov and Nataliya A. Sanina DFT calculations of the redox potentials for the nitrosyl complexes [Fe2(μ-RS)2(NO)4] with R = alkyl International Journal of Quantum Chemistry 113

Article first published online: 19 MAR 2012 | DOI: 10.1002/qua.24063

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Dinitrosyl iron complexes (DNIC) show promise as materials for storage and transport of nitrogen monoxide. The redox process plays an important role in the stability of DNICs and thus the development of a theoretical approach to calculate their redox potentials is of great importance. In this article, the accuracy of several density functional theory functional/basis set pairs is compared for this type of calculation and empirical corrections are discussed to improve the theoretical predictions.

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