Propane CH activation by palladium complexes bearing ligands with Charge-shift bonding characteristics: A DFT study
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.06.004
Abstract: Abstract Using density functional theory (DFT), we have investigated the conversion of propane to propyl trifluoroacetate catalyzed by five kinds of (bis-2BB)PdBr2 complexes (bis-2BB is the derivatives of bis-2-borabicyclo[1.1.0]but-1(3)-ene). Calculated results indicate that the (bis-2BB)PdBr2… read more here.
Keywords: charge shift; bonding characteristics; pdbr2; shift bonding ... See more keywords
Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding
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DOI: 10.3390/molecules26154568
Abstract: The nature of halogen-bond interactions was scrutinized from the perspective of astatine, potentially the strongest halogen-bond donor atom. In addition to its remarkable electronic properties (e.g., its higher aromaticity compared to benzene), C6At6 can be… read more here.
Keywords: charge shift; shift bonding; halogen; halogen bonding ... See more keywords