Publications associées à Alcoolate

Enriching the Computational Toolbox for Organocatalysis

Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...

EPFL2023

CO2 and CO/H-2 Conversion to Methoxide by a Uranium(IV) Hydride

Rosario Scopelliti, Marinella Mazzanti, Marta Falcone

Here we show that a scaffold combining siloxide ligands and a bridging oxide allows the synthesis and characterization of the stable dinuclear uranium(IV) hydride complex [K-2{U(OSi((OBu)-Bu-t)(3))(3)(mu-O)(mu-H)(2)}], 2, which displays high reductive ...

2019

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Matthew Wodrich, Anne-Clémence Corminboeuf, Boodsarin Sawatlon

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...

AMER CHEMICAL SOC2019

Stereoselectivity and electrostatics in charge-transfer Mn- and Cs-TCNQ(4) networks on Ag(100)

Klaus Kern, Andrea Floris, Sebastian Stepanow, Tzu-Chun Tseng, Nasiba Abdurakhmanova

Controlling supramolecular self-assembly is a fundamental step towards molecular nanofabrication, which involves a formidable reverse engineering problem. It is known that a variety of structures are efficiently obtained by assembling appropriate organic m ...

Nature Publishing Group2012

Highly dispersed PTFE/Co3O4 flexible films as photocatalyst showing fast kinetic performance for the discoloration of azo-dyes under solar irradiation

Albert Renken, Lioubov Kiwi, Michaël Bensimon, Juan Kiwi, Danièle Laub

Small nanosized clusters of Co3O4 coated on PTFE (polytetrafluoroethylene) flexible film is reported as a novel supported photocatalyst effective in the fast discoloration of the azo-dye Orange II under simulated solar radiation in the presence of oxone (2 ...

2007

Chasing an Elusive Alkoxide: Attempts to Synthesize [OC(tBu)(CF3)2]−

Rosario Scopelliti, Lutz Müller

The synthesis of the alkoxide [OC(tBu)(CF3)2]− by the reaction of tBuM-reagents (M = Li; MgX) with hexafluoroacetone was attempted. This alkoxide was anticipated to be a good building block for novel weakly coordinating anions. However, in all attempted sy ...

2006