How constraint programming can help chemists to generate Benzenoid structures and assess the local Aromaticity of Benzenoids

Autor: Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Prcovic, Cyril Terrioux, Adrien Varet

Publikováno v: Constraints
Constraints, 2022, ⟨10.1007/s10601-022-09328-x⟩

International audience; Benzenoids are a subfamily of hydrocarbons (molecules that are only made of hydrogen and carbon atoms) whose carbon atoms form hexagons. These molecules are widely studied in theoretical chemistry and have a lot of concrete ap

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2beb4610578d42e45ecdf2e670441cd0
https://doi.org/10.1007/s10601-022-09328-x

A Triply [5]Helicene‐Bridged (1,3,5)Cyclophane

Autor: Frédéric Aribot, Amélie Merle, Pierre Dechambenoit, Harald Bock, Albert Artigas, Nicolas Vanthuyne, Yannick Carissan, Denis Hagebaum-Reignier, Yoann Coquerel, Fabien Durola

Publikováno v: Angewandte Chemie International Edition
Angewandte Chemie International Edition, In press, ⟨10.1002/anie.202304058⟩

International audience; A rigid propeller-shaped conjugated triple macrocycle consisting of two nearly perfectly stacked benzene rings and three linking [5]helicene moieties has been synthesized using a glyoxylic Perkin approach. Analysis of the elec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ff13d55ae74f989dfb7dd4f90a022e9
https://hal.science/hal-04128719/file/Aribot_et_al_AngewChem_2023.pdf

Determination of the Rate Constant of the [4 + 2] Cycloaddition Between an Aryne Atropisomer and Furan in Solution

Autor: Guillaume Dauvergne, Nicolas Vanthuyne, Michel Giorgi, Jean Rodriguez, Yannick Carissan, Yoann Coquerel

Publikováno v: Journal of Organic Chemistry
Journal of Organic Chemistry, 2022, 87 (16), pp.11141-11147. ⟨10.1021/acs.joc.2c01394⟩

International audience; Using a specially designed prototype of a nonracemic aryne atropisomer with a low barrier to enantiomerization (ca. 36 kJ•mol −1), it was possible to determine the kinetic constant of its cycloaddition with furan in soluti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81cca825a05587916b77e0e1e5eff9cb
https://pubmed.ncbi.nlm.nih.gov/35946800

Synthesis and Electron Accepting Properties of Two Di(benz[

Autor: Bruno, Salgues, Rudraditya, Sarkar, Muhammad Luthfi, Fajri, Yatzil Alejandra, Avalos-Quiroz, Anne-Doriane, Manick, Michel, Giorgi, Nicolas, Vanthuyne, Yannick, Carissan, Christine, Videlot-Ackermann, Jörg, Ackermann, Gabriel, Canard, Jean-Luc, Parrain, Boris, Le Guennic, Denis, Jacquemin, Muriel, Amatore, Laurent, Commeiras, Elena, Zaborova, Frédéric, Fages

Publikováno v: The Journal of organic chemistry. 87(5)

We designed and synthesized a novel di(benz[

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::310dbc78b6c1b2d986ee56cb7c6207e1
https://pubmed.ncbi.nlm.nih.gov/35176857

Multidimensional Isotropic Magnetic Shielding Contour Maps for the Visualization of Aromaticity in ortho-Arynes and Their Reactions

Autor: Yoann Coquerel, Yannick Carissan, Albert Artigas, Denis Hagebaum-Reignier

Publikováno v: Synthesis: Journal of Synthetic Organic Chemistry
Synthesis: Journal of Synthetic Organic Chemistry, 2022, 54 (22), pp.4997-5002. ⟨10.1055/a-1867-0674⟩

Visualization of electron delocalization and aromaticity in some selected arynes, including nonplanar examples, and their Diels–Alder or dimerization reactions was achieved through multidimensional isotropic magnetic shielding contour maps. These m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d148917c4456d0c063da53ae4e82849
https://hal.science/hal-03856914/document