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• W2315072035 endingPage "2853" @default.
• W2315072035 startingPage "2844" @default.
• W2315072035 abstract "H–H σ-bond activation promoted by Ni[MesB(o-Ph2PC6H4)2] (1Mes) was theoretically investigated with the density functional theory method. In 1Mes, the nickel 3d, 4s, and 4p orbital populations are similar to those of the typical nickel(II) complex. First, one H2 molecule coordinates with the nickel center to form a dihydrogen complex, 2, which induces an increase in the nickel 3d and 4p orbital populations and thus a decrease in the nickel oxidation state. Then, the H–H σ-bond is cleaved under the unusual cooperation of the electron-rich nickel center and the electron-deficient borane ligand in a polarized manner, leading to an unprecedented trans-nickel(II) hydridoborohydrido complex, 3. In the transition state, charge transfer (CT) occuring from the H2 moiety to the 1Mes moiety (0.683 e) is much larger than the reverse CT (0.284 e). As a result, cleavage of the H–H σ-bond affords two positively charged hydrogen atoms. In this process, the boron atomic population and the nickel 4p orbital population increase, but the nickel 3d orbital population decreases. After cleavage of the H–H σ-bond, CT from the nickel 4p orbital to these positively charged hydrogen atoms occurs to afford 3, where the oxidation state of the nickel center increases to +2. These electronic processes are different from those of the usual homolytic and heterolytic H–H σ-bond activations. Regeneration of 1Mes and the role of the borane ligand in these reactions are also discussed in detail." @default.
• W2315072035 created "2016-06-24" @default.
• W2315072035 creator A5003405142 @default.
• W2315072035 creator A5060046958 @default.
• W2315072035 date "2013-03-06" @default.
• W2315072035 modified "2023-10-10" @default.
• W2315072035 title "Unexpected Electronic Process of H₂ Activation by a New Nickel Borane Complex: Comparison with the Usual Homolytic and Heterolytic Activations" @default.
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• W2315072035 doi "https://doi.org/10.1021/ic301733r" @default.
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