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Issue 21, 2005
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Urea decomposition facilitated by a urease model complex: a theoretical investigation

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Abstract

Density functional theory calculations were used to examine the role of the urease model complex [Ni2(bdptz)(µ-OH)(µ-H2O)(H2O)2](OTs)3 (A) (bdptz = 1,4-bis(2,2′-dipyridylmethyl)-phthalazine; OTs = tosylate) in the degradation of urea. An elimination mechanism that converts urea to ammonium cyanate was investigated in detail. The lowest energy pathway involves urea coordination through the oxygen atom to a Ni center followed by protonation of a urea NH2 group by the bridging water ligand. Subsequent rotation of the protonated urea, followed by deprotonation of the NH2 by a bridging OH ligand generates the bound, disproportionated urea substrate, HNCONH3, from which ammonium cyanate was produced.

Graphical abstract: Urea decomposition facilitated by a urease model complex: a theoretical investigation

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Publication details

The article was received on 13 Apr 2005, accepted on 19 May 2005 and first published on 23 Sep 2005


Article type: Paper
DOI: 10.1039/B505210F
Citation: Dalton Trans., 2005,0, 3542-3551
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    Urea decomposition facilitated by a urease model complex: a theoretical investigation

    C. Beddie, C. E. Webster and M. B. Hall, Dalton Trans., 2005, 0, 3542
    DOI: 10.1039/B505210F

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