Zur paramagnetischen Elektronenresonanz metallorganischer Sandwich-Verbindungen, Teil I / The magnetic resonance properties of some sandwich compounds, part i

Open Access
Publisher Website
Google Scholar
Abstract
The zero-field splitting and g-values of manganocene and chromocene have been calculated. The wave functions were obtained by means of a self-consistent charge extended Huckel method. The calculated values g||=2.0034 and g⊥ = 2.0033 of manganocene agree fairly well with the experi­mental results obtained from ESR measurements. The very large computed zero-field splitting D= -0.24 cm-1 explains that there has been observed only one ESR transition though mangano­cene is in a spin-5/2 state. For chromocene no ESR transition has been found until now. We therefore studied the splitting of the orbitally degenerate ground state by the combined action of spin-orbit coupling and low-symmetry perturbation. The predicted splitting is strongly dependent on the magnitude of the rhombic distortion compared to the spin-orbit interaction. The g-values are highly anisotropic, with g|| =2.49 and g⊥ =1.97