Quantum-Chemical Study of Cobalt Complexes with o-Quinones Modified with Silicon Triangulene Derivatives

Abstract

Computational modeling (DFT UB3LYP/6-311++G(d,p)) of the spatial structure, energy parameters, and magnetic properties of the adducts of fluorinated cobalt(II) bis-diketonates with o‑benzoquinones containing hydrosilicon triangulene moieties has been performed for the first time. Compounds potentially capable of thermally initiated redox-isomeric rearrangements have been revealed. It has been demonstrated that extension of the polycyclic moiety has no effect on the energy differences between the electromers, but leads to an increase in the total spin of the system. The presence of triangulene radical fragments and exchange coupling are responsible for paramagnetism of all the studied molecules.