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.


Fachbereich Chemie, TU Kaiserslautern, Kaiserslautern, Germany. E-mail: goossen@ Department of Chemical Sciences, Indian In (IISER) Kolkata, Mohanpur 741246, India. E † Electronic supplementary information dispersion corrected density functional NPA charges and frontier molecular Cartesian coordinates and absolute ene and transition states. Complete referen… (More)


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