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He T, Tsvetkov NP, Andino JG, et al. Mechanism of heterolysis of H2 by an unsaturated d8 nickel center: via tetravalent nickel?. J Am Chem Soc. 2010;132(3):910-1doi: 10.1021/ja908674x.
He, T., Tsvetkov, N. P., Andino, J. G., Gao, X., Fullmer, B. C., & Caulton, K. G. (2010). Mechanism of heterolysis of H2 by an unsaturated d8 nickel center: via tetravalent nickel?. Journal of the American Chemical Society, 132(3), 910-1. https://doi.org/10.1021/ja908674x
He, Tao, et al. "Mechanism of heterolysis of H2 by an unsaturated d8 nickel center: via tetravalent nickel?." Journal of the American Chemical Society vol. 132,3 (2010): 910-1. doi: https://doi.org/10.1021/ja908674x
He T, Tsvetkov NP, Andino JG, Gao X, Fullmer BC, Caulton KG. Mechanism of heterolysis of H2 by an unsaturated d8 nickel center: via tetravalent nickel?. J Am Chem Soc. 2010 Jan 27;132(3):910-1. doi: 10.1021/ja908674x. PMID: 20043681.
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J Am Chem Soc. 2010 Jan 27;132(3):910-1. doi: 10.1021/ja908674x.

Mechanism of heterolysis of H2 by an unsaturated d8 nickel center: via tetravalent nickel?.

Journal of the American Chemical Society

Tao He, Nikolay P Tsvetkov, José G Andino, Xinfeng Gao, Benjamin C Fullmer, Kenneth G Caulton

Affiliations

  1. Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.

PMID: 20043681 DOI: 10.1021/ja908674x

Abstract

Collision of H(2) with the unusual nickel complex, (PNP)Ni(+), where PNP = ((t)Bu(2)PCH(2)SiMe(2))(2)N, forms a rare dihydrogen complex of the d(8) configuration which then rearranges to heterolytically cleave the H-H bond. Experimental studies support a short H/H distance in the coordinated diatomic, and DFT calculations show that the transition state for heterolysis, in spite of the fact that this involves an amide nitrogen located trans to the H(2), has the H/H bond fully split, and has all the geometric features of Ni(IV), but this is a local maximum, not a minimum.

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