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DFT Prediction and Experimental Investigation of Valence Tautomerism in Cobalt-Dioxolene Complexes

Gransbury, Gemma K.; Boulon, Marie-Emmanuelle; Petrie, Simon; Gable, Robert W.; Mulder, Roger J; Sorace, Lorenzo; Stranger, Robert; Boskovic, Colette


The family of complexes of general formula [Co(Mentpa)(Xdiox)]+ (tpa = tris(2-pyridylmethyl)amine, n = 0–3 corresponds to successive methylation of the 6-position of the pyridine rings; X = Br4, Cl4, H4, 3,5-Me2, 3,5-tBu2; diox = dioxolene) was investigated by density functional theory (DFT) calculations to predict the likelihood of valence tautomerism (VT). The OPBE functional with relativistic and solvent corrections allowed accurate reproduction of trends in spin-state energetics, affording...[Show more]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
Source: Inorganic Chemistry
DOI: 10.1021/acs.inorgchem.8b03291


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