A comprehensive test set of epoxidation rate constants for iron(iv)–oxo porphyrin cation radical complexes† †Electronic supplementary information (ESI) available: Details of the computational results, including Tables with group spin densities, charges, absolute and relative energies as well as structures and Cartesian coordinates is provided. See DOI: 10.1039/c4sc02717e

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 10.1039/c4sc03906h Cite this: Chem. S...

Theoretical studies on the photophysical properties of luminescent pincer gold(iii) arylacetylide complexes: the role of π-conjugation at the C-deprotonated [C^N^C] ligand† †Electronic supplementary information (ESI) available: Experimental details of synthesis, characterization, and photophysical properties of complex 3-endo, additional computational details, and the Cartesian coordinates of the optimized structures. CCDC 1034529. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03697b

1. Experimental Details. a. Synthesis b. Characterizations c. X-ray data, and d. Spectroscopic properties 2. Computational Details a. State specific calculation procedures b. Radiative decay rate calculations c. Non-radiative decay rate calculations d. Further references 3. Further calculation results a. TDDFT results at the optimized S0 geometries b. Radiative decay rate calculations c. Non-ra...

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.

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.

A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies† †Electronic supplementary information (ESI) available: For experimental catalytic details and mechanistic procedures, including GC and GC-MS traces, additional figures (Fig. S1–S25), computational data including Cartesian coordinates and energies of all stationary points reported in the text. See DOI: 10.1039/c7sc02898a

Departament de Qúımica, Universitat Aut Spain. E-mail: [email protected] Laboratorio de Catálisis Homogénea, Unid Investigación en Qúımica Sostenible, Dep Huelva, 21007 Huelva, Spain. E-mail: perez Hylleraas Quantum Molecular Sciences, Dep P.O. Box 1033 Blindern, N-0315 Oslo, Norw † Electronic supplementary information (E details and mechanistic procedures, inclu gures (Fig. S1–S25), comp...