Computational design of mixed-ligand adducts of Co aminovinyl ketonates with redox-active o-quinones and their derivatives View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2014-04

AUTHORS

A. A. Starikova, R. M. Minyaev, V. I. Minkin

ABSTRACT

The adducts of cobalt aminovinyl ketonates with o-benzoquinones, o-benzoquinone imines, and o-benzoquinone diimines were studied by the density functional theory method (B3LYP*/6-311++G(d,p)). For all of the compounds, the ground states are low-spin structures containing a trivalent cobalt atom and a redox-active ligand in the semiquinonate form. The bulky substituents at the bis-chelate and ligand nitrogen atoms favor a decrease in the energy difference between the low-spin and high-spin isomers of the adducts containing LSCoIII and HSCoII atoms, respectively. These compounds can exhibit valence tautomerism in the crystalline state, but the relatively low stabilization energies of the high-spin isomers in solutions may induce a competing process: dissociation into the original bis-chelate and redox-active ligand. More... »

PAGES

812-820

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-014-0514-x

DOI

http://dx.doi.org/10.1007/s11172-014-0514-x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1015488724


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