The experimental B–F bond length is 1.26267 Å. Despite being isoelectronic to the triple-bonded species CO and N2, computational studies generally agree that the true bond order is much lower than 3. One reported computed bond order for the molecule is 1.4, compared with 2.6 for CO and 3.0 for N2.
Lewis dot diagram structures show three formal alternatives for describing bonding in boron monofluoride.
BF is unusual in that the dipole moment is inverted with fluorine having a positive charge even though it is the more electronegative element. This is explained by the 2sp orbitals of boron being reoriented and having a higher electron density. Backbonding, or the transfer of π orbital electrons for the fluorine atom, is not required to explain the polarization.
Boron monofluoride can be prepared by passing boron trifluoride gas at 2000 °C over a boron rod. It can be condensed at liquid nitrogen temperatures (−196 °C).
Boron monofluoride molecules have a dissociation energy of 7.8 eV or heat of formation −27.5±3 kcal/mole 760 kJ/mol. The first ionization potential is 11.115 eV. ωe is 1765 cm−1.
BF can react with itself to form polymers of boron containing fluorine with between 10 and 14 boron atoms. BF reacts with BF3 to form B2F4. BF and B2F4 further combine to form B3F5. B3F5 is unstable above −50 °C and forms B8F12. This substance is a yellow oil.
BF reacts with acetylenes to make the 1,4-diboracyclohexadiene ring system. BF can condense with 2-butyne forming 1,4-difluoro-2,3,5,6-tetramethyl-1,4-diboracyclohexadiene. Also, it reacts with acetylene to make 1,4-difluoro-1,4-diboracyclohexadiene. Propene reacts to make a mix of cyclic and non-cyclic molecules which may contain BF or BF2.
Vidovic and Aldridge reacted NaRu(CO)2(C5H5) with (Et2O)·BF3. Note that the BF was formed in place rather than added on.
Earlier in 1968, K. Kämpfer, H. Nöth, W. Petz, and G. Schmid claimed that Fe(BF)(CO)4 was formed in the reaction of B2F4 with Fe(CO)5, however this has not been reproduced.
By reacting iron vapour with B2F4 and PF3, a substance with the formula (PF3)4FeBF was produced. Hafnium, thorium, titanium, and zirconium can form a difluoride with a BF ligand at the low temperature of 6K. These come about by reacting the atomic metal with BF3. The first fully characterized molecule featuring BF as a terminal ligand was synthesized by Drance and Figueroa in 2019.
BF is isoelectronic with carbon monoxide (CO) and so could form similar compounds to metal carbonyls. It is predicted to also bridge between two or three metal atoms (μ2 and μ3). Working with BF as a ligand is difficult due to its instability in the free state.
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