Concept

Effet stérique

Publications associées (27)

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

Berend Smit, Luc Patiny, Kevin Maik Jablonka

Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the capture of electronic effects via their influence on the bon ...

AMER CHEMICAL SOC2022

Low-energy stereodynamics of ion-forming reactions

Junwen Zou

In this thesis, an experimental study of low-temperature stereodynamics in the reactive scattering of Ne(3P2) + X collisions (X = Ar, Kr, Xe, CO and N2) is presented. The steric effect of Ne(3P2) in these reactions is observed experimentally using a contro ...

EPFL2021

Spatial Charge Separation as the Origin of Anomalous Stark Effect in Fluorous 2D Hybrid Perovskites

Mohammad Khaja Nazeeruddin, Jacques-Edouard Moser, Giulia Grancini, Valentin Ianis Emmanuel Queloz, Inés Garcia Benito, Marine Eva Fedora Bouduban, Alexander Fedorovskiy

2D hybrid perovskites (2DP) are versatile materials, whose electronic and optical properties can be tuned through the nature of the organic cations (even when those are seemingly electronically inert). Here, it is demonstrated that fluorination of the orga ...

2020

Rational Design of Hole Transport Materials: Tools and Structure-Packing-Property Relationships

Kun-Han Lin

The growing demand for low-cost, large-scale and flexible electronics has led to a boost in research on organic semiconductors (OSC). Understanding structure-packing-property relationships (SPPR) and the role of molecular building blocks in charge transpor ...

EPFL2020

Probing Substrate Scope with Molecular Volcanoes

Matthew Wodrich, Anne-Clémence Corminboeuf, Boodsarin Sawatlon

Molecular volcano plots, a tool generally used to identify ideal catalysts for a given chemical transformation, are employed in an alternative fashion to examine the substrate scope by revealing the range of substrates that can be accommodated by a single ...

AMER CHEMICAL SOC2020

The stereodynamics of ion forming reactions

Andreas Osterwalder, Sean Dennis Steven Gordon

Energy transfer reactions occur in all areas of chemistry. One fundamental form of this is demonstrated by reactions in which an electronically excited atom transfers energy to a neutral, resulting in spontaneous ionisation, potentially combined with compl ...

2020

Synthetic Studies toward Amanita Phalloides Toxins

Philipp Georg Werner Seeberger

Amatoxins are ribosomally synthesized and post-translationally modified bicyclic octapeptides biosynthesized by the deadly basidiomycete fungus Amanita phalloides. Amongst this group, alpha-amanitin is the most widely known toxin and is currently under inv ...

EPFL2020

In Situ Formation of Frustrated Lewis Pairs in a Water-Tolerant Metal-Organic Framework for the Transformation of CO2

Paul Joseph Dyson, Fatmah Ebrahim, Serhii Shyshkanov, Kyriakos Stylianou, Ngoc Tú Nguyên

Frustrated Lewis pairs (FLPs) consist of sterically hindered Lewis acids and Lewis bases, which provide high catalytic activity towards non-metal-mediated activation of "inert" small molecules, including CO2 among others. One critical issue of homogeneous ...

Wiley-VCH Verlag GmbH2019

Unexpected Indirect Dynamics in Base-Induced Elimination

Eduardo Carrascosa Casado

Base-induced elimination (E2) and bimolecular nucleophilic substitution (S(N)2) are two of the most versatile reactions that are important in preparative organic chemistry. These stereospecific reactions are often found in direct competition with each othe ...

AMER CHEMICAL SOC2019

Chiral N-Heterocyclic Carbene Ligands for Asymmetric Catalysis

Johannes Diesel

N-Heterocyclic carbenes (NHCs) are the ligands of choice in a large variety of transformations entailing different transition metals. However, the number of chiral NHCs suitable as stereocontrolling ligands in asymmetric catalysis remains limited. In parti ...

EPFL2019

Nickel-Catalyzed Enantioselective Pyridone C-H Functionalizations Enabled by a Bulky N-Heterocyclic Carbene Ligand

Nicolai Cramer, Johannes Diesel, Anastasiia Finogenova

Annulated pyridones are an importantscaffold found in many biologically active compounds. ANi(0)-catalyzed C−H functionalization of 2- and 4-pyridones is disclosed, providing access to annulatedpyridones via enantioselective intramolecular olefin hydro-ary ...

2018

Towards a frustrated Lewis pair-ionic liquid system

Paul Joseph Dyson, Rosario Scopelliti, Gabor Laurenczy, Zhaofu Fei, Felix Daniel Bobbink, Emilia Paunescu, Florian Gérald Abela

An ionic liquid encompassing a bulky tertiary amine was synthesized and used as a dual solvent-reactant for the formation of a frustrated Lewis pair with tris(pentafluorophenyl) borane, forming a pseudo-frustrated Lewis pair-ionic liquid system. The ionic ...

Elsevier2018

Semiaromatic Polyamides and Copolyamides Comprising Kinked Repeating Units

Julien Philippe Cretenoud

The replacement of metals with polymer-based materials is considered to be key to reducing weight, cost, and cycle times in different technological applications, including the automotive and aerospace industries. Semiaromatic polyamides are particularly at ...

EPFL2018

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Nicola Casati, Davide Tiana

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

2017

A β-Carbon elimination strategy for convenient in situ access to cyclopentadienyl metal complexes

Nicolai Cramer, Matthew Wodrich, Anne-Clémence Corminboeuf, Benoît Daniel Bertrand Audic, Gints Smits

The electronic and steric properties of tailored cyclopentadienyl (Cp) ligands are powerful handles to modulate the catalytic properties of their metal complexes. This requires the individual preparation, purification and storage of each ligand/metal combi ...

2017

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Berend Smit

In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

American Chemical Society2017

Quantum state resolved gas–surface reaction dynamics experiments: a tutorial review

Rainer Beck, Helen Jane Chadwick

We present a tutorial review of our quantum state resolved experiments designed to study gas–surface reaction dynamics. The combination of a molecular beam, state specific reactant preparation by infrared laser pumping, and ultrahigh vacuum surface analysi ...

Royal Society of Chemistry2016

Synthesis, Structure, and Anticancer Activity of Arene-Ruthenium(II) Complexes with Acylpyrazolones Bearing Aliphatic Groups in the Acyl Moiety

Paul Joseph Dyson, Rosario Scopelliti, Tina Riedel

A series of neutral ruthenium(II) arene complexes [(arene)Ru(Q(R))Cl] (arene = p-cymene (cym) or hexamethylbenzene (hmb)) containing 4-acyl-5-pyrazolonate Q(R) ligands with different electronic and steric substituents (R = 4-cyclohexyl, 4-stearoyl, or 4-ad ...

American Chemical Society2016

Modulating the Anticancer Activity of Ruthenium(II)-Arene Complexes

Paul Joseph Dyson, Rosario Scopelliti, Patrycja Nowak-Sliwinska, Catherine Marie Amélie Clavel, Emilia Paunescu

Following the identification of [Ru(eta(6)-p-cymene)Cl-2(1H,1H,2H,2H-perfluorodecyl-3-(pyridin-3-yl)propanoate)], a ruthenium(II)arene complex with a perfluoroalkyl-modified ligand that displays remarkable in vitro cancer cell selectivity, a series of stru ...

Amer Chemical Soc2015