o-Benzoquinone Cobalt Complexes Bearing Organosilicon Radicals: Quantum-Chemical Study

摘要

A computer modeling (DFT UTPSSh/6-311++G(d,p)) of electronic structures, geometric parameters, energy characteristics, and magnetic properties of the mononuclear cobalt complexes with tetradentate N-donor bases (tris(2-pyridylmethyl)amines and N,N'-dialkyl-2,11-diaza3.3-(2,6)pyridinophanes) and o-benzoquinones comprising triangulene organosilicon radicals was performed. Paramagnetism of all states of the studied molecules is predicted. It is ascertained that the electronic configurations and energy characteristics of the isomers of the complexes under study are controlled by alkyl substituents in the ancillary N-donor ligands. The compounds capable of manifesting thermally initiated spin state switching rearrangements via spin-crossover and valence tautomerism mechanisms are revealed.