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Unveiling the Chemo‐ and Regioselectivity of the [3+2] Cycloaddition Reaction between 4‐Chlorobenzonitrile Oxide and β‐Aminocinnamonitrile with a MEDT Perspective** [PDF]
ChemistrySelect, 2021 Abstract A molecular electron density theory (MEDT) study for the [3+2] cycloaddition (32CA) reaction of 4‐chlorobenzonitrile oxide (CBNO) and β‐aminocinnamonitrile (ACN) has been performed at the MPWB1K/6‐311G(d,p) computational level. This 32CA reaction, characterised as the zwitterionic type (
Nivedita Acharjee, Luis R Domingo
exaly +2 more sources
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ChemistrySelect, 2017
Abstract The intramolecular Diels‐Alder (IMDA) reactions of N ‐allyl‐furfurylamine ( 1a ) and N ‐trityl‐allyl‐furfurylamine ( 1b), were studied within the ...
Mar Rios-Gutierrez +2 more
exaly +2 more sources
Abstract The intramolecular Diels‐Alder (IMDA) reactions of N ‐allyl‐furfurylamine ( 1a ) and N ‐trityl‐allyl‐furfurylamine ( 1b), were studied within the ...
Mar Rios-Gutierrez +2 more
exaly +2 more sources
Computational and Theoretical Chemistry, 2019
Abstract A theoretical investigation study by the molecular electron density theory (MEDT) of the role of solvent toluene in the Hetero-Diels-Alder (HDA) reaction of isoselenazole with symmetrical acetylenic dienophiles is carried out, and also a comparative study was performed.
Abdelilah Benallou
exaly +2 more sources
Abstract A theoretical investigation study by the molecular electron density theory (MEDT) of the role of solvent toluene in the Hetero-Diels-Alder (HDA) reaction of isoselenazole with symmetrical acetylenic dienophiles is carried out, and also a comparative study was performed.
Abdelilah Benallou
exaly +2 more sources
ChemistrySelect, 2021
Abstract The [3+2] cycloaddition (32CA) reactions of norbornadiene with aryl and alkyl substituted diazomethylphosphonates (SDAPs) have been studied within the molecular electron density theory (MEDT). Electron localization function (ELF) shows the presence of a pseudoradical
Luis R Domingo, Nivedita Acharjee
openaire +1 more source
Abstract The [3+2] cycloaddition (32CA) reactions of norbornadiene with aryl and alkyl substituted diazomethylphosphonates (SDAPs) have been studied within the molecular electron density theory (MEDT). Electron localization function (ELF) shows the presence of a pseudoradical
Luis R Domingo, Nivedita Acharjee
openaire +1 more source
Mechanistic study of the [2 + 2] cycloaddition of ethylene with ketene derivatives via MEDT
Structural ChemistryAli Ben Ahmed +2 more
exaly +2 more sources
International Journal of Quantum Chemistry, 2019
AbstractThe [3+2] cycloaddition (32CA) reaction of tomentosin with benzonitrile oxide yielding a spiro‐isoxazoline has been studied within the Molecular Electron Density Theory at the B3LYP/6‐31(d,p) computational level. Given the multifunctionality of tomentosin, this 32CA reaction can take place along 16 competitive reaction paths. The chemo‐, regio‐,
Abdellah Zeroual +4 more
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AbstractThe [3+2] cycloaddition (32CA) reaction of tomentosin with benzonitrile oxide yielding a spiro‐isoxazoline has been studied within the Molecular Electron Density Theory at the B3LYP/6‐31(d,p) computational level. Given the multifunctionality of tomentosin, this 32CA reaction can take place along 16 competitive reaction paths. The chemo‐, regio‐,
Abdellah Zeroual +4 more
openaire +1 more source
Organic & Biomolecular Chemistry
The [3 + 2] cycloaddition between C-( d -glucoso)- N -methyl nitrone and 1 H -pyrrole-2,5-dione proceeds via an asynchronous one-step mechanism.
Mohamed Chellegui +7 more
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The [3 + 2] cycloaddition between C-( d -glucoso)- N -methyl nitrone and 1 H -pyrrole-2,5-dione proceeds via an asynchronous one-step mechanism.
Mohamed Chellegui +7 more
openaire +2 more sources
Organic & Biomolecular Chemistry, 2016
A combination of the bonding evolution theory and non-covalent interactions analyses of TSs makes it possible to characterise both the carbenoid-type 32CA reaction between a NY and a chiral oxazolidinone, and the diastereoselectivity experimentally observed.
Luis R. Domingo +2 more
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A combination of the bonding evolution theory and non-covalent interactions analyses of TSs makes it possible to characterise both the carbenoid-type 32CA reaction between a NY and a chiral oxazolidinone, and the diastereoselectivity experimentally observed.
Luis R. Domingo +2 more
openaire +2 more sources
ChemistrySelect, 2018
Abstract The reactivity and regioselectivity of the [3+2] cycloaddition (32CA) reactions of a series of 4‐substituted‐aryl azides/alkynes in toluene have been explored experimentally. These 32CA reactions have been also studied within the Molecular Electron Density Theory (MEDT) using Density Functional Theory ...
Hicham Ben El Ayouchia +5 more
openaire +1 more source
Abstract The reactivity and regioselectivity of the [3+2] cycloaddition (32CA) reactions of a series of 4‐substituted‐aryl azides/alkynes in toluene have been explored experimentally. These 32CA reactions have been also studied within the Molecular Electron Density Theory (MEDT) using Density Functional Theory ...
Hicham Ben El Ayouchia +5 more
openaire +1 more source