Ontology highlight
ABSTRACT:
SUBMITTER: Tenderholt AL
PROVIDER: S-EPMC3319056 | biostudies-literature | 2012 Mar
REPOSITORIES: biostudies-literature
Inorganic chemistry 20120228 6
Reaction coordinates for oxo transfer from the substrates Me(3)NO, Me(2)SO, and Me(3)PO to the biologically relevant Mo(IV) bis-dithiolene complex [Mo(OMe)(mdt)(2)](-) where mdt = 1,2-dimethyl-ethene-1,2-dithiolate(2-), and from Me(2)SO to the analogous W(IV) complex, have been calculated using density functional theory. In each case, the reaction first proceeds through a transition state (TS1) to an intermediate with substrate weakly bound, followed by a second transition state (TS2) around whi ...[more]