Predicting valence tautomerism in diverse cobalt–dioxolene complexes: elucidation of the role of ligands and solvent
F. Zahra M. Zahir, Moya A. Hay, Jett T. Janetzki, Robert W. Gable, Lars Goerigk, Colette Boskovic
Abstract
-cat form across all temperatures, in agreement with prediction. Valence tautomerism in solution is markedly solvent-dependent, but the origin of this has not been definitively established. We have extended our computational approach to elucidate the correlation of VT transition temperature with solvent stabilisation energy and change in dipole moment. This new understanding may inform the development of VT compounds for applications in soft materials including films, gels, and polymers.
Topics & Concepts
TautomerValence (chemistry)Cationic polymerizationSolventChemistryComputational chemistryCobaltStereochemistryOrganic chemistryMagnetism in coordination complexesCatalysis and Oxidation ReactionsPorphyrin and Phthalocyanine Chemistry