The "Cyclohexane-Like" Structure of (MeOBF2)3 and Other Species Arising from Mixing (MeO)3B and BF3. An ab initio/IGLO/NMR Investigation

Abstract

An ab initio/IGLO/NMR investigation shows that (MeOBF2)3, 3, is the thermodynamically most stable product when (MeO)3B and BF3 are mixed in a 1 : 2 ratio. Compound 3 has a symmetrical, "cyclohexane-like", structure with C3v symmetry. The ab initio calculated structures of less stable intermediates, 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)2BO(BF3)Me, 5, are also discussed.