The boron-boron triple bond in NHC→B[triple bond, length as m-dash]B←NHC.

ABSTRACT: Quantum chemical calculations of the compound B₂(NHC^Me)₂ and a thorough examination of the electronic structure with an energy decomposition analysis provide strong evidence for the appearance of boron-boron triple bond character. This holds for the model compound and for the isolated diboryne B₂(NHC^R)₂ of Braunschweig which has an even slightly shorter B-B bond. The bonding situation in the molecule is best described in terms of NHC^Me→B₂←NHC^Me donor-acceptor interactions and concomitant π-backdonation NHC^Me←B₂→NHC^Me which weakens the B-B bond, but the essential features of a triple bond are preserved. An appropriate formula which depicts both interactions is

SUBMITTER: Holzmann N 

PROVIDER: S-EPMC5707517 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature