Electronic structure study of divanadium complexes with rigid covalent coordination: potential molecular qubits with slow spin relaxation.

Abstract

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a highly rigid and covalent environment that will nurture long spin relaxation times in vanadyl-based molecular qubits.