Search Results - "Tognetti, Vincent"

On the Physical Nature of Halogen Bonds: A QTAIM Study by Syzgantseva, Olga A, Tognetti, Vincent, Joubert, Laurent

“…In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2,…”
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Structure–Properties Relationships Involved in the Embrittlement of Epoxies by Delannoy, Romain, Tognetti, Vincent, Richaud, Emmanuel

“…This paper illustrates a study of the thermal oxidation of several epoxy amine networks. Oxidation was followed at the molecular scale using Fourier Transform…”
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Palladium-Catalyzed Synthesis of 3‑Trifluoromethyl-Substituted 1,3-Butadienes by Means of Directed C–H Bond Functionalization by Zhao, Qun, Tognetti, Vincent, Joubert, Laurent, Besset, Tatiana, Pannecoucke, Xavier, Bouillon, Jean-Philippe, Poisson, Thomas

“…A palladium-catalyzed C–H bond functionalization of acrylamides was developed to build up stereoselectively trifluoromethylated 1,3-butadienes. Using a…”
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Enantiomeric differentiation of aromatic amino acids using traveling wave ion mobility-mass spectrometry by Domalain, Virginie, Hubert-Roux, Marie, Tognetti, Vincent, Joubert, Laurent, Lange, Catherine M, Rouden, Jacques, Afonso, Carlos

“…The present work describes the first differentiation of enantiomers using the coupling of traveling wave ion mobility and mass spectrometry (TWIM-MS). This…”
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On the use of Bader’s atomic charges for the evaluation of charge transfers between ground and excited states by Tognetti, Vincent, Joubert, Laurent

“…[Display omitted] ► Transition dipole moments evaluated using QTAIM. ► Necessity to include both atomic charges and atomic dipoles. ► Separation of…”
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Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon-Halogen Bonds by Menant, Sébastien, Guégan, Frédéric, Tognetti, Vincent, Merzoud, Lynda, Joubert, Laurent, Chermette, Henry, Morell, Christophe

“…Electronic effects (inductive and mesomeric) are of fundamental importance to understand the reactivity and selectivity of a molecule. In this article,…”
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Investigation of Drug–Excipient Interactions in Biclotymol Amorphous Solid Dispersions by Schammé, Benjamin, Couvrat, Nicolas, Tognetti, Vincent, Delbreilh, Laurent, Dupray, Valérie, Dargent, Éric, Coquerel, Gérard

“…The effect of low molecular weight excipients on drug–excipient interactions, molecular mobility, and propensity to recrystallization of an amorphous active…”
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A Unique (3+2) Annulation Reaction between Meldrum's Acid and Nitrones: Mechanistic Insight by ESI‐IMS‐MS and DFT Studies by Lespes, Nicolas, Pair, Etienne, Maganga, Clisy, Bretier, Marie, Tognetti, Vincent, Joubert, Laurent, Levacher, Vincent, Hubert‐Roux, Marie, Afonso, Carlos, Loutelier‐Bourhis, Corinne, Brière, Jean‐François

“…The fragile intermediates of the domino process leading to an isoxazolidin‐5‐one, triggered by unique reactivity between Meldrum's acid and an N‐benzyl nitrone…”
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Thermally Controlled Decarboxylative [4 + 2] Cycloaddition between Alkoxyoxazoles and Acrylic Acid: Expedient Access to 3‑Hydroxypyridines by Jouanno, Laurie-Anne, Tognetti, Vincent, Joubert, Laurent, Sabot, Cyrille, Renard, Pierre-Yves

“…A modified Kondrat’eva cycloaddition involving an unprecedented thermally controlled metal-free decarboxylative aromatization affords an expedient access to…”
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Combined Chemical, Biological and Theoretical DFT-QTAIM Study of Potent Glycosidase Inhibitors Based on Quaternary Indolizinium Salts by Šafář, Peter, Žúžiová, Jozefína, Marchalín, Štefan, Prónayová, Nadežda, Švorc, Ľubomír, Vrábel, Viktor, Šesták, Sergej, Rendić, Dubravko, Tognetti, Vincent, Joubert, Laurent, Daïch, Adam

“…Six novel enantiopure epimeric indolizidinediols have been easily prepared in high yields by an effective and well‐established regioselective THF ring‐opening…”
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Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction by Tognetti, Vincent, Joubert, Laurent

“…In this proof-of-concept paper, we show how exchange-correlation effects can be simply recovered for interatomic energies within the interacting quantum atoms…”
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On Atoms‐in‐Molecules Energies from Kohn–Sham Calculations by Tognetti, Vincent, Joubert, Laurent

“…Herein, we discuss three methods to partition the total molecular energy into additive atomic contributions within the framework of Bader's atoms‐in‐molecules…”
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Experimental and theoretical insights on the thermal oxidation of epoxy-amine networks by Delannoy, Romain, Tognetti, Vincent, Richaud, Emmanuel

“…•Study of the oxidation of networks made of DGEBA cured with three different aliphatic amine hardeners.•FTIR analysis of C-H consumption.•discussion based on…”
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On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms by Tognetti, Vincent, Joubert, Laurent

“…[Display omitted] •A new step on the pathway linking DFT and Bader’s atoms-in-molecules theory.•Density and virial fields for intramolecular bonds are…”
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Electrophilicity Indices and Halogen Bonds: Some New Alternatives to the Molecular Electrostatic Potential by Hoffmann, Guillaume, Tognetti, Vincent, Joubert, Laurent

“…We assess the ability of various atomic and molecular electrophilicity descriptors to predict the strength of halogen bonds. To this aim, several…”
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On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties by Tognetti, Vincent, Joubert, Laurent

“…In this article, we assess the ability of various density functionals to predict accurate values for some basic properties of the bond critical points of about…”
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Unraveling charge transfer processes with the quantum theory of atoms-in-molecules by Tognetti, Vincent, Joubert, Laurent

“…In this paper, we intend to show how the quantum theory of atoms-in-molecules can be universally used to investigate charge (electronic or protonic) transfers…”
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Electron density Laplacian and halogen bonds by Tognetti, Vincent, Joubert, Laurent

“…In this paper, we discuss the physical meaning of the electron density Laplacian values in the valence region of halogen atoms and its relevance for the…”
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Photocatalyzed Cascade Hydrogen Atom Transfers for Assembly of Multi-Substituted -SCF3 and -SCF2H Cyclopentanones by Marie, Nicolas, Ma, Jun‐an, Tognetti, Vincent, Cahard, Dominique

“…A photocatalyzed formal (3+2) cycloaddition has been developed to construct original polysubstituted -SCF3 cyclopentanones in a regio-and diastereoselective…”
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On the influence of dynamical effects on reactivity descriptors by Hoffmann, Guillaume, Tognetti, Vincent, Joubert, Laurent

“…[Display omitted] •The influence of dynamical structural effects on conceptual DFT reactivity descriptors is investigated.•They were shown to feature…”
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