A density functional theory study of the zero-field splitting in high-spin nitrenes.


This work presents a detailed evaluation of the performance of density functional theory (DFT) for the prediction of zero-field splittings (ZFSs) in high-spin nitrenes. A number of well experimentally characterized triplet mononitrenes, quartet nitrenoradicals, quintet dinitrenes, and septet trinitrenes have been considered. Several DFT-based approaches for… (More)
DOI: 10.1063/1.3474574


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