title: Urea decomposition facilitated by a urease model complex: a theoretical investigation.
abstract: Density functional theory calculations were used to examine the role of the urease model complex [Ni2(bdptz)(micro-OH)(micro-H2O)(H2O)2](OTs)3(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.
authors.affiliation: Department of Chemistry, P.O. Box 30012, Texas A&M University, College Station, TX 77842, USA.
authors.forename: Chad
authors.initials: C
authors.lastname: Beddie
authors.forename: Charles Edwin
authors.initials: CE
authors.lastname: Webster
authors.forename: Michael B
authors.initials: MB
authors.lastname: Hall