Publications associées à Théorie de la liaison de valence

How to Find Molecules with Long-lasting Charge Migration?

Jiri Vanicek, Alan Scheidegger, Nikolay Golubev

Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be used in attochemistry applications, but it has been shown that the decoheren ...

SWISS CHEMICAL SOC2023

Synthesis of propargyl silanes from terminal alkynes via a migratory Sonogashira reaction

Jérôme Waser, Mikus Purins, Lucas Antoine Théo Eichenberger

Herein we report a mild synthesis of propargyl silanes from terminal alkynes. We exploit a bromonaphthyl-substituted silane as a silylmethyl electrophile surrogate, which participates in a Sonogashira reaction after an aryl-to-alkyl Pd-migration. Twenty-se ...

2023

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Jiri Vanicek, Alan Scheidegger, Nikolay Golubev

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

AIP Publishing2022

N-Terminal Selective C-H Azidation of Proline-Containing Peptides: a Platform for Late-Stage Diversification

Jérôme Waser, Raphaël Michel Henri Simonet-Davin, Emmanuelle Madeline Dominique Allouche

A methodology for the C-H azidation of N-terminal proline-containing peptides was developed employing only commercially available reagents. Peptides bearing a broad range of functionalities and containing up to 6 amino acids were selectively azidated at th ...

WILEY-V C H VERLAG GMBH2022

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

Rubén Laplaza Solanas, Marc Hamilton Folkmann Garner

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

Palladium-Catalyzed trans-Hydroalkoxylation: Counterintuitive Use of an Aryl Iodide Additive to Promote C-H Bond Formation

Jérôme Waser, Mikus Purins, Ashis Kumar Das, Luca Buzzetti

We report an enantioselective palladium-catalyzed trans-hydroalkoxylation of propargylic amines with a trifluoroacetaldehydederived tether to build chiral oxazolidines. Diastereoselective hydrogenation using a heterogeneous palladium catalyst then gave acc ...

AMER CHEMICAL SOC2022

Simulating the ghost: quantum dynamics of the solvated electron

Michele Ceriotti, Jinggang Lan, Venkat Kapil, Piero Gasparotto

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical ...

2021

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

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Théorie de la liaison de valence

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

How to Find Molecules with Long-lasting Charge Migration?

Synthesis of propargyl silanes from terminal alkynes via a migratory Sonogashira reaction

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

N-Terminal Selective C-H Azidation of Proline-Containing Peptides: a Platform for Late-Stage Diversification

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

Palladium-Catalyzed trans-Hydroalkoxylation: Counterintuitive Use of an Aryl Iodide Additive to Promote C-H Bond Formation

Simulating the ghost: quantum dynamics of the solvated electron

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Graph Chatbot

Chattez avec Graph Search

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Synthesis of propargyl silanes from terminal alkynes via a migratory Sonogashira reaction

Palladium-Catalyzed trans-Hydroalkoxylation: Counterintuitive Use of an Aryl Iodide Additive to Promote C-H Bond Formation

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

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

Simulating the ghost: quantum dynamics of the solvated electron

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

N-Terminal Selective C-H Azidation of Proline-Containing Peptides: a Platform for Late-Stage Diversification