Collect. Czech. Chem. Commun. 1999, 64, 847-855

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

Golam Rasul* and Robert E. Williams

The Loker Hydrocarbon Research Institute, University of Southern California, Los Angeles, California, CA 90089-1661, U.S.A.


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.

Keywords: IGLO/NMR calculations; Structure of (MeOBF2)3; Ab initio calculations; Boron trifluoride; Trimethyl borate.