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.

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...

(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles† †Electronic supplementary information (ESI) available: Characterization data, crystallographic data and Cartesian coordinates of DFT optimized structures. CCDC 1432815(4), 1432814 (5), 1528506 (6), 1432817 (8), 1528508 (10) and 1528507 (10′). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00300e Click here for additional data file. Click here for additional data file.

1. General Information ............................................................................................................................. 1 2. Synthesis and Characterization data ................................................................................................... 2 3. X-ray data ..............................................................................................

A DFT calculation-inspired Rh(i)-catalyzed reaction via suppression of α-H shift in α-alkyldiazoacetates† †Electronic supplementary information (ESI) available: DFT calculation details, optimized structures, experimental data and biological activity tests. CCDC 984118. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00257b Click here for additional data file. Click here for additional data file.

Shanghai Engineering Research Center of Development, East China Normal Univers [email protected]; [email protected] School of Chemistry and Chemical Eng 530004, China NYU-ECNU Center for Computational C 200062, China † Electronic supplementary information ( optimized structures, experimental data 984118. For ESI and crystallographic data DOI: 10.1039/c7sc00257b ‡ These authors contributed equ...

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.