Quantum-chemical study of (Z)-6,8-di-tert-butyl-N-(4-methoxyphenyl)-3-((4-methoxyphenyl)imino)-3H-phenoxazine-2-amine complexation with cobalt bis(chelate)s

Abstract

Computational modeling (DFT UB3LYP*/6-311++G(d,p)) of mixed-ligand complexes of cobalt bis(chelate)s with N,N-diphenyl-diiminophenoxazine has been performed. It has been shown that variation of the electron-withdrawing and bulky substituents in the diketonate and azomethine moieties has a significant impact on the stability of the resulting adducts and on the energy difference between their low-spin and high-spin states. The compounds capable of exhibiting valence tautomeric properties have been revealed.