https://nova.newcastle.edu.au/vital/access/ /manager/Index ${session.getAttribute("locale")} 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:30695 15H₁₀BN₂O₆) is formed under crystallization conditions from the 5-nitrosalicylate ester of 2-aminophenylboronic acid. The boron at the center of this structure exists as a tetrahedral complex produced by a dative bond with the amide carbonyl. The perpendicular shape produces an unusual packing structure including a bifurcated hydrogen bond between the amide hydrogen and carbonyl groups on two neighboring molecules. We propose that this reaction occurs due to increased Lewis acidity of the nitrosalicylate ester of 2-aminophenylboronic acid.]]> Sat 24 Mar 2018 07:35:07 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24746 PhDPB^Ph)Ni. There are four typical H₂ activation modes for LA-TM bifunctional catalysts: (1) the cis homolytic mode, (2) the trans homolytic mode, (3) the synergetic heterolytic mode, and (4) the dissociative heterolytic mode. The feature of each activation mode has been characterized by key transition state structures and natural bond orbital analysis. Among these four typical modes, (^PhDPB^Ph)Ni catalyst most prefers the synergetic heterolytic mode (ΔG‡ = 29.7 kcal/mol); however the cis homolytic mode cannot be totally disregarded (ΔG‡ = 33.7 kcal/mol). In contrast, the trans homolytic mode and dissociative heterolytic mode are less feasible (ΔG‡ = ∼42 kcal/mol). The general mechanistic picture presented here is fundamentally important for the development and rational design of LA-TM catalysts in the future.]]> Sat 24 Mar 2018 07:11:02 AEDT ]]>