Mechanistic insights on the Pd-catalyzed addition of C–X bonds across alkynes – a combined experimental and computational study† †Electronic supplementary information (ESI) available: Computational details, cartesian coordinates of calculated species, experimental procedures, and spectroscopic data are given. See DOI: 10.1039/c6sc05001h 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...

Formation of a C–C double bond from two aliphatic carbons. Multiple C–H activations in an iridium pincer complex† †Electronic supplementary information (ESI) available: Experimental details, characterization data, Cartesian coordinates, additional graphs and computational details. CCDC 1024127–1024129. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03839h Click here for additional data file. Click here for additional data file.

Nickel-catalyzed trifluoromethylthiolation of Csp2–O bonds† †Electronic supplementary information (ESI) available: Experimental procedures, spectroscopic data, ReactIR studies, computational information and Cartesian coordinates of calculated species as well as full ref. 17 are given. See DOI: 10.1039/c5sc03359d Click here for additional data file.

While nickel catalysts have previously been shown to activate even the least reactive Csp–O bonds, i.e. aryl ethers, in the context of C–C bond formation, little is known about the reactivity limits and molecular requirements for the introduction of valuable functional groups under homogeneous nickel catalysis. We identified that due to the high reactivity of Ni-catalysts, they are also prone t...

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.