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

ABSTRACT: 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 B₂ molecule in its ¹Σ excited state (B₂*) (NHC = N-heterocyclic carbene C₃N₂H₂(C₆H₃Prⁱ 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 B₂ triple bond in a stable molecule. Now we present an only experimentally based interpretation of 1 via detailed thermodynamic considerations, including its fragmentation to B₂ molecules. Furthermore, from the vibrational spectrum force constants (f<

SUBMITTER: Koppe R 

PROVIDER: S-EPMC5811121 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature