An in-depth theoretical approach to the design of Cu(ii) hybrid-spin magnets†
Abstract
The importance of strict adherence to proper symmetry and careful examination of various Jahn–Teller isomers was demonstrated on geometrically optimized models of Cu(acac)2(3NOPy)2 and Cu(acac)2(4NOPy)2 complexes. It was shown that qualitatively the results are basis-set-independent. Spin density distribution and natural orbital analysis allowed rationalization of the stable spin states of the complexes. Based on comparison between the characteristics of the free radical-