The boron–boron triple bond in NHC→BB←NHC
作者： Nicole Holzmann , Markus Hermann , Gernot Frenking
DOI: 10.1039/C5SC01504A
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摘要: Quantum chemical calculations of the compound B2(NHCMe)2 and a thorough examination electronic structure with an energy decomposition analysis provide strong evidence for appearance boron–boron triple bond character. This holds model isolated diboryne B2(NHCR)2 Braunschweig which has even slightly shorter B–B bond. The bonding situation in molecule is best described terms NHCMe→B2←NHCMe donor–acceptor interactions concomitant π-backdonation NHCMe←B2→NHCMe weakens bond, but essential features are preserved. An appropriate formula depicts both sketch NHCMe⇄BB⇄NHCMe. Calculations stretching force constants FBB take molecules that have genuine single, double bonds as references suggest effective order value 2.34. suggestion by Koppe Schnockel strength B2(NHCH)2 only between single repudiated. It misleadingly takes constant OBBO reference ignores π contributions. alleged similarity B–O B–C mistaken application principle isolable relationship.
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