Mechanistic insights into the reductive dehydroxylation pathway for the biosynthesis of isoprenoids promoted by the IspH enzyme† †Electronic supplementary information (ESI) available: Computational methods, further analysis, and Cartesian coordinates of all the species discussed. See DOI: 10.1039/c5sc01693b Click here for additional data file.

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.

Differences between the elimination of early and late transition metals: DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes† †Electronic supplementary information (ESI) available: Additional computational results, energies, and Cartesian coordinates of the optimized structures. See DOI: 10.1039/c6sc04456e Click here for additional data file.

What are the differences between eliminations of early and late transition metals? DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes

Racemic hemiacetals as oxygen-centered pronucleophiles triggering cascade 1,4-addition/Michael reaction through dynamic kinetic resolution under iminium catalysis. Development and mechanistic insights† †Electronic supplementary information (ESI) available: Detailed experimental procedures and characterization of all new compounds, including copies of NMR spectra and HPLC chromatograms traces, computational details and Cartesian coordinates of all stationary points. CCDC 1525188 (4l), 1525189 (6a) and 1525190 (9a). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00009j Click here for additional data file. Click here for additional data file.

Department of Organic Chemistry II, Unive P.O. Box 644, 48080 Bilbao, Spain Departamento de Śıntesis y Estructura de Bi y Catálisis Homogénea (ISQCH), Universida Servicio de Resonancia Magnética Nuclear, C (CEQMA), Universidad de Zaragoza, CSIC, † Electronic supplementary information procedures and characterization of all NMR spectra and HPLC chromatogram Cartesian coordinates of all stationary...

Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications† †Electronic supplementary information (ESI) available: Additional geometric and energetic data, sequence alignments, and Cartesian coordinates of all models. See DOI: 10.1039/c6sc02340a Click here for additional data file.

C–H bond activation induced by thorium metallacyclopropene complexes: a combined experimental and computational study† †Electronic supplementary information (ESI) available: Cartesian coordinates of all stationary points optimized at B3PW91-PCM level. CCDC 1058993–1058998. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01684c Click here for additional data file. Click here for additional data file.

Department of Chemistry, Beijing Normal U [email protected]; [email protected]; Fax: Institut für Anorganische und Analyti Braunschweig, Hagenring 30, 38106 Brau tu-bs.de; Fax: +49-531-3915387; Tel: +49-53 † Electronic supplementary information ( all stationary points optimized at B3PW9 For ESI and crystallographic data in CI 10.1039/c5sc01684c ‡ These authors contributed equally to th Cite this: ...