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

B. D. Fahlman, A. Daniels, G. E. Scusceria, A. R. Barron

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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 [R4Ga43-O)x3-Te)4 - x] (x = 1, 2); neither [R4Ga43-O)3-(μ 3-Te)] or [RGa(μ3-O)]4 are observed; DFT calculations show no global minimum for [Me4Ga43-Te)23-O)2] or [Me4Ga43-Te)23-O)2], suggesting that these structures would rearrange to more favored structures on the pathway to a final geometry lower in energy.

Original languageEnglish
Pages (from-to)3239-3241
Number of pages3
JournalJournal of the Chemical Society, Dalton Transactions
Issue number22
StatePublished - 2001

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