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Recently, the NHC→B[triple bond, length as m-dash]B←NHC molecule 1 has been published in Science where it is described as a stabilized B 2 molecule in its 1 Σ excited state (B 2 *) (NHC = N-heterocyclic carbene C 3 N 2 H 2 (C 6 H 3 Pr i  2 -2,6) 2 ). The bonding of 1 based on sophisticated calculations and the BB distances of the solid compound was discussed as the first example of a B 2 triple bond in a stable molecule. Now we present an only experimentally based interpretation of 1  via detailed thermodynamic considerations, including its fragmentation to B 2 molecules. Furthermore, from the vibrational spectrum force constants ( f  BB for the BB bond and f  BC for the BC bond) were extracted, which are classical examples to indicate single, double and triple CC bonds in organic chemistry. The consequence of both properties of 1 (Δ E and f ) generates a new interpretation which is in contrast to the triple bond donor-acceptor description visualized by arrows and which casts a critical light on the interpretation of any NHC "stabilized" molecule.

The boron–boron triple bond? A thermodynamic and force field based interpretation of the N-heterocyclic carbene (NHC) stabilization procedure