An investigation of the reaction of [RGa(μ3-Te)]4 with O2, SO2 and SeO2 using a combination of experiment and density functional theory

Abstract

Reaction of [RGa(μ₃-Te)]₄ (R = ^tBu, CMeEt₂) and O₂, SO₂ or SeO₂ yields, in addition to tellurium metal, [RGa(μ₃-O)]_n (R = ^tBu, n = 9; R = CMeEt₂, n = 6) and the mixed cubanes [R₄Ga₄(μ₃-O)_x(μ₃-Te)_{4 − x}] (x = 1, 2); neither [R₄Ga₄(μ₃-O)₃(μ₃-Te)] or [RGa(μ₃-O)]₄ are observed; DFT calculations show no global minimum for [Me₄Ga₄(μ₃-Te)₂(μ₃-O)₂] or [Me₄Ga₄(μ₃-Te)₂(μ₃-O)₂], suggesting that these structures would rearrange to more favored structures on the pathway to a final geometry lower in energy.