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Ezequiel F. V. Leitão, Elizete Ventura, Otávio L. de Santana and Silmar A. do Monte Electronic properties of the low-lying spin states of dimethylnitrosamine coordinated to Fe(III) heme models: An ab initio study International Journal of Quantum Chemistry 114

Version of Record online: 9 DEC 2013 | DOI: 10.1002/qua.24595

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The unusual O-coordination mode of nitrosamines to Fe(III) heme models can be clarified through ab initio calculations, with special care given to minimize spin contaminations among competing spin-states. The implications of such spin contaminations at the UHF and UMP2 levels can be evaluated for subsequent geometry optimizations to be performed in the smaller cation.

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