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- W2064885280 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." @default.
- W2064885280 created "2016-06-24" @default.
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- W2064885280 date "2005-01-01" @default.
- W2064885280 modified "2023-10-14" @default.
- W2064885280 title "Urea decomposition facilitated by a urease model complex: a theoretical investigation" @default.
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- W2064885280 doi "https://doi.org/10.1039/b505210f" @default.
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