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- W2013117130 abstract "Density functional theory (DFT) calculations have been performed for the investigation of a plausible mechanism of the triple bond cleavage of N(2) in a diniobium complex supported by tridentate aryloxide ligands, {Nb(V)(mu-N)(2)Nb(V)}(2-). (22) With the assumption of a tetrakis(mu-hydrido)diniobium complex {Nb(IV)(mu-H)(4)Nb(IV)}(2-) as an initial complex, the NN cleavage on the Nb(2) core proceeds in four steps. Dinitrogen is coordinated to the {Nb(III)(mu-H)(2)Nb(III)} core in a side-on/end-on manner, accompanied by the reductive elimination of H(2). The N[triple bond]N bond of dinitrogen is activated up to a single bond (formally N(2)(4-)) by the two Nb(III) atoms, once it is bound to the Nb(2) core. Two electrons are prepared for the cleavage of the N-N single bond through the mu-H migration to an N atom, leading to the formation of an Nb-Nb bond. The N-N bond is then dissociated by the two electrons that are shared between the two Nb atoms. Finally, {Nb(mu-N)(2)Nb}(2-) is generated after H(2) elimination in which the N-bonded H atom is coupled with the remaining mu-H atom. The final H(2) elimination is calculated to be the rate-determining step." @default.
- W2013117130 created "2016-06-24" @default.
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- W2013117130 date "2009-03-20" @default.
- W2013117130 modified "2023-09-27" @default.
- W2013117130 title "DFT Study on N<sub>2</sub> Activation by a Hydride-Bridged Diniobium Complex. N≡N Bond Cleavage Accompanied by H<sub>2</sub> Evolution" @default.
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- W2013117130 doi "https://doi.org/10.1021/ic802377p" @default.
- W2013117130 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19301917" @default.
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