Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc02984a Click here for additional data file.

Rapid water oxidation electrocatalysis by a ruthenium complex of the tripodal ligand tris(2-pyridyl)phosphine oxide† †Electronic supplementary information (ESI) available: Synthetic procedures and characterization data, electrochemical characterization, and crystallographic details. CCDC 1034644. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc00032g Click here for additional data file. Click here for additional data file.

The tris(2-pyridyl)phosphine oxide (Py3PO) complex [Ru(Py3PO)(bpy)(OH2)] 2+ (bpy is 2,20-bipyridine) is a pH-dependent water oxidation electrocatalyst that accelerates dramatically with increasing pH—up to 780 s 1 at pH 10 ( 1 V overpotential). Despite retaining the pentakis(pyridine) ligand arrangement common to previously reported catalysts, the tripodal Py3PO ligand framework supports much f...

Enantioselective catalytic β-amination through proton-coupled electron transfer followed by stereocontrolled radical–radical coupling† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02031g Click here for additional data file.

Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT.

Herein we investigate computationally in detail the mechanism of the formation of the carboxylate adduct during the electroreduction of CO2 in water catalysed by cobalt porphyrin complexes. Specifically, we address qualitatively the competition between the concerted and sequential pathways for the proton-coupled electron transfer. We use a simple methodology for accurate computation of the pKa ...

Photoinduced single-crystal-to-single-crystal phase transition and photosalient effect of a gold(i) isocyanide complex with shortening of intermolecular aurophilic bonds† †Electronic supplementary information (ESI) available: X-ray crystallographic data, optical properties, DFT calculations, and other additional information. CCDC [987280 and 987281]. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc02676d Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study† †Electronic supplementary information (ESI) available: Experimental details, characterization of cocrystals, and computational details and results. CCDC 1454754 and 1454755. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc04354b Click here for additional data file. Click here for additional data file.