Stereoelectronic source of the anomalous stability of bis-peroxides† †Electronic supplementary information (ESI) available: Cartesian coordinates and energies of all calculated structures. See DOI: 10.1039/c5sc02402a Click here for additional data file.

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: ...

Understanding thio-effects in simple phosphoryl systems: role of solvent effects and nucleophile charge† †Electronic supplementary information (ESI) available: A breakdown of calculated activation free energies shown in Table 1, as well as absolute energies and Cartesian coordinates of all key species in this work are presented as ESI. See DOI: 10.1039/c5ob00309a Click here for additional data file.

Optical and electronic properties of air-stable organoboron compounds with strongly electron-accepting bis(fluoromesityl)boryl groups† †Electronic supplementary information (ESI) available: Experimental details. Additional views of the molecular structures from X-ray diffraction. Cyclic voltammograms of 2 and 3. Plots of calculated lowest energy transitions versus UV-visible absorption spectra. Variable-temperature emission and excitation spectra. Copies of all NMR spectra. Cartesian coordinates of all optimised geometries. CCDC 1010408–1010412. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc02410a Click here for additional data file. Click here for additional data file.

Institut für Anorganische Chemie, Julius Hubland, 97074 Würzburg, Germany. E-ma School of Medicine, Pharmacy and Health, Stockton-on-Tees, TS17 6BH, UK Department of Chemistry, University of Tor M5S 3H6, Canada Institut für Organische Chemie, JuliusHubland, 97074 Würzburg, Germany † Electronic supplementary information Additional views of the molecular stru voltammograms of 2 and 3. Plots of ca...

CuH-catalysed hydroamination of arylalkynes with hydroxylamine esters – a computational scrutiny of rival mechanistic pathways† †Electronic supplementary information (ESI) available: Complete account of all examined pathways, computational details, full description of reported key species (energies and Cartesian coordinates in angstroms). See DOI: 10.1039/c7sc01107e Click here for additional data file.

Cryptic post-transition state bifurcations that reduce the efficiency of lactone-forming Rh-carbenoid C–H insertions† †Electronic supplementary information (ESI) available: Detailed molecular dynamics information, Cartesian coordinates, intrinsic reaction coordinates (IRCs), and 3-dimensional CYLview images of all optimized structures (PDF). See DOI: 10.1039/c6sc03745c Click here for additional data file.