Publications associées à Are pi-pi Interactions in Ionic Liquids Related to Conductivities?

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner, Rubén Laplaza Solanas

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

Mechanistic Insight into Supramolecular Polymerization in Water Tunable by Molecular Geometry

Lukas Pfeifer

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

CHINESE CHEMICAL SOC2022

Structure-property relationships and mixed conductivity in layered hybrid perovskites based on phenyl-derived spacers

Algirdas Ducinskas

Hybrid halide perovskites are currently one of the most studied semiconductors. However, due to poor intrinsic and extrinsic stability, further developments to commercialize devices based on hybrid halide perovskites are limited. Many different strategies ...

EPFL2022

Photochemical Alkynylations with Hypervalent Iodine Reagents

Stephanie Grace Elizabeth Amos

Over the past twenty years, photochemical transformations have gained in importance in organic chemistry. Indeed, the development of photocatalysts has allowed the use of visible light as an energy source for chemical transformations. More specifically, ph ...

EPFL2022

Helical electronic transitions of spiroconjugated molecules

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

Royal Society of Chemistry2021

New Strategies for the Functionalization of Alkenes Exploiting Tethering Chemistry and Ring Strain

Bastian Antoine Rodolphe Claude Muriel

Amino alcohols, cyclopropanes and nitriles are privileged structural motifs found in the scaffold of natural products and bioactive compounds. In addition, they are versatile building blocks in organic chemistry. The development of new and increasingly eff ...

EPFL2021

Hydrogen-Bonded Small Molecules and Polymers in Organic Electronics

Bilal Özen

Organic semiconductors are important components for applications in different fields of technology, as their advantages include the possibility of low-temperature processing as well as low-cost, large-area manufacturing based on solution-based processes, c ...

EPFL2020

Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution

Luca Longetti

Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...

EPFL2020

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Layer transfer of epitaxial layers and thin films obtained by van der waals growth initiation

Anna Fontcuberta i Morral, Andrea Giunto, Rajrupa Paul

A thin film grown on a substrate to which the attractive forces are of lower strength than covalent, metallic and/or ionic bonds can be detached from the substrate without the need of a Smart-cut type of process, e.g. without the need of ion implantation. ...

2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Amber Kashan Mace, Benjamin André René Meyer

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

Small Molecule Activation by Multimetallic Uranium Complexes

Marta Falcone

The development of new processes for the selective and sustainable transformation of abundant small molecules constitutes one of the major research areas in inorganic and organometallic chemistry. These molecules as CO2, CO, N2 and H2 are abundant reservoi ...

EPFL2019

Interplay of H-Bonds with Aromatics in Isolated Complexes Identifies Isomeric Carbohydrates

Oleg Boyarkine, Vladimir Kopysov, Aleksandr Pereverzev, Ruslan Yamaletdinov

The tremendous isomeric diversity of carbohydrates enables a wide range of their biological functions but makes the identification and study of these molecules difficult. We investigated the ability of intermolecular interactions to communicate structural ...

Wiley-VCH Verlag GmbH2019

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

Long-lived Photo-Charges in 1D Helical Organic Semiconductor Nanostructures

Regina Judith Hafner

The formation of photoexcited states in organic semiconductors, their separation into long-lived or stable charge carriers, as well as the charge transport are critical processes relevant to several important research fields and emerging technologies. Whil ...

EPFL2018

Equilibrium and Out-of-Equilibrium Adherence of Hydrogels against Polymer Brushes

Costantino Creton, Jennifer Mary Adrienne Alice Macron

At low pH, underwater adherence between poly(N,N-dimethylacrylamide) hydrogels and poly(acrylic acid) brushes is due to the formation of multiple hydrogen bonds. The effect of the key parameters controlling the formation of these interactions (contact time ...

American Chemical Society2018

Noncovalent Molecular Electronics

Molecular electronics covers several distinctly different conducting architectures, including organic semiconductors and single-molecule junctions. The noncovalent interactions, abundant in the former, are also often found in the latter, i.e., the dimer ju ...

2018

Temperature dependence of water-water and ion-water correlations in bulk water and electrolyte solutions probed by femtosecond elastic second harmonic scattering

Yixing Chen, Sylvie Roke, Nathan Dupertuis, Halil Ibrahim Okur

The temperature dependence of the femtosecond elastic second harmonic scattering (fs-ESHS) response of bulk light and heavy water and their electrolyte solutions is presented. We observe clear temperature dependent changes in the hydrogen (H)-bond network ...

2018

Metathesis of a U(V) imido complex: a route to a terminal U(V) sulfide

Rosario Scopelliti, Marinella Mazzanti, Marta Falcone, Rory Patrick Kelly

Herein, we report the synthesis and characterisation of the first terminal uranium(V) sulfide and a related UV trithiocarbonate complex supported by sterically demanding tris(tert-butoxy)siloxide ligands. The reaction of the potassium-bound UV imido comple ...

2017