The "cyclohexane-like" structure of (MeOBF2)(3) and other species arising from mixing (MeO)(3)B and BF3. An ab initio/IGLO/NMR investigation

An ab initio/IGLO/NMR investigation shows that (MeOBF2)(3), 3, is the therm odynamically most stable product when (MeO)(3)B and BF3 are mixed in a 1:2 ratio. Compound 3 has a symmetrical, "cyclohexane-like", structure with C-3 v symmetry. The ab initio calculated structures of less stable intermediate s, i.e. the monomeric MeOBF2, 1, the dimeric (MeOBF2)(2), 2, the "diadduct" MeOB(O(BF3)Me)O(BF3)Me, 4, and the "monoadduct" (MeO)(2)BO(BF3)Me, 5, are also discussed.