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

The electronic structures of homovalent [V-2(mu-S-2)(2)(R(2)dtc)(4)] (R = Et, Bu-i) and mixed-valent [V-2(mu-S-2)(2)(R(2)dtc)(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.

Automated summary

The electronic structures of homovalent and mixed-valent vanadyl-based molecules are reported, showing that the combination of an eight-coordinate ligand shell with a fully delocalized ground state will nurture lengthy spin relaxation times.