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.