The origin of the ligand-controlled regioselectivity in Rh-catalyzed [(2 + 2) + 2] carbocyclizations: steric vs. stereoelectronic effects† †Electronic supplementary information (ESI) available: Computational details, Cartesian coordinates and vibrational frequencies of all optimized structures. See DOI: 10.1039/c5sc02307f 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.

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...

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

(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 ..............................................................................................

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.