Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands† †Electronic supplementary information (ESI) available: Computational protocols and equilibrium structures. See DOI: 10.1039/c5sc01140j

Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water† †Electronic supplementary information (ESI) available: Non-aqueous cyclic voltammetry; Levich plots and scan rate dependence of aqueous voltammetry; pH dependence of photocatalysis; computational details; and supporting figures. CCDC 1060291–1060296. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01414j Click here for additional data file. Click here for additional data file.

Mononuclear metalloenzymes in nature can function in cooperation with precisely positioned redox-active organic cofactors in order to carry out multielectron catalysis. Inspired by the finely tuned redox management of these bioinorganic systems, we present the design, synthesis, and experimental and theoretical characterization of a homologous series of cobalt complexes bearing redox-active pyr...

Thorium–ligand multiple bonds via reductive deprotection of a trityl group† †Electronic supplementary information (ESI) available: Further experimental details, figures, spectral data, converged Cartesian coordinates, total energies, maximum force at converged geometries for 6, 6-U, 7 and 7-U, and crystallographic data for 1, [Na(THF)4.5][Th(Cl)2(NR2)3], 2, 4–7. CCDC 1057750–1057756. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01248a

The origin of the ligand-controlled regioselectivity in Rh-catalyzed [(2 + 2) + 2] carbocyclizations: steric vs. stereoelectronic effects† †Electronic supplementary information (ESI) available: Computational details, Cartesian coordinates and vibrational frequencies of all optimized structures. See DOI: 10.1039/c5sc02307f Click here for additional data file.

Department of Chemistry, Indiana Universi 47405, USA. E-mail: [email protected] Department of Chemistry, Queen's Universit Canada. E-mail: [email protected] Department of Chemistry, Korea Advanced I Daejeon, 305-701, South Korea Center for Catalytic Hydrocarbon Functiona Daejeon, 305-701, South Korea † Electronic supplementary information Cartesian coordinates and vibrational fr See DOI: ...

The boron–boron triple bond? A thermodynamic and force field based interpretation of the N-heterocyclic carbene (NHC) stabilization procedure† †Electronic supplementary information (ESI) available: Details of the theoretical calculations (thermodynamic data and force constants). See DOI: 10.1039/c4sc02997f

Redox non-innocence permits catalytic nitrene carbonylation by (dadi)Ti 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 1111111111111111111111111111111111 1111111111111111111111111111111111 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 NAd (Ad = adamantyl)† †Electronic supplementary information (ESI) available. CCDC 1522529–1522531. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc05610e Click here for additional data file. Click here for additional data file.

Application of the diamide, diimine {–CH]N(1,2-C6H4)N(2,6Pr2-C6H3)}2 m ((dadi)) ligand to titaniumprovided adducts (dadi)TiLx (1-Lx; Lx1⁄4 THF, PMe2Ph, (CNMe)2), which possess the redox formulation [(dadi) ]Ti(IV)Lx, and 22 pe (4n + 2). Related complexes containing titanium-ligand multiple bonds, (dadi)Ti]X (2]X; X 1⁄4 O, NAd), exhibit a different dadi redox state, [(dadi) ]Ti(IV)X, consistent ...