Computational study of the mechanism and selectivity of ruthenium-catalyzed hydroamidations of terminal alkynes† †Electronic supplementary information (ESI) available: Energy-profiles for dispersion corrected density functionals, optimized geometrical parameters, NPA charges and frontier molecular orbitals of selected intermediates. Cartesian coordinates and absolute energies of all the studied intermediates and transition states. Complete references for ref. 37 and ref. 38. See DOI: 10.1039/c4sc03906h 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

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.

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: ...

Theoretical basis for the stabilization of charges by radicals on electrified polymers† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc02672a Click here for additional data file.

Section 1. Total energies, molecular orbital energies of optimized structures.