Magnetic Properties of Adducts of Trinuclear Heterometallic Complexes with Acetonitrile: Quantum Chemical Study

Abstract

Computational modeling (DFT UTPSSh/6-311++G(d,p)) of heterometallic complexes comprising the transition metal bis(chelate) as a linker with coordinated acetonitrile molecules and 2,6-di(pyrazolyl)pyridine iron complexes in the terminal moieties is performed. The variation of the central metal atom (Co, Ni) and donor centers (NH, O) in the linker makes it possible to find compounds capable of undergoing one- and two-step spin-crossover of the iron ions. The character of exchange interactions is shown to be determined by the properties of the bis(chelate) linker. The calculated energy and magnetic characteristics of the studied compounds allow one to regard them as candidates for the design of molecular electronics and spintronics devices.