Results 181 to 190 of about 5,195 (203)
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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
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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
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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 ...
Dhanashree Hallooman +7 more
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Abstract The intramolecular Diels‐Alder (IMDA) reactions of N ‐allyl‐furfurylamine ( 1a ) and N ‐trityl‐allyl‐furfurylamine ( 1b), were studied within the ...
Dhanashree Hallooman +7 more
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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
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Tetrahedron, 2019
Abstract The domino reactions of alkyne-tethered N-mesylhydrazones yielding fused polycyclic pyrazoles have been studied within the Molecular Electron Density Theory (MEDT). Analysis of the Gibbs free energies indicates that the more favourable reactive path is the one in which the elimination of mesylate anion takes place before the intramolecular ...
Fatemeh Ghodsi +5 more
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Abstract The domino reactions of alkyne-tethered N-mesylhydrazones yielding fused polycyclic pyrazoles have been studied within the Molecular Electron Density Theory (MEDT). Analysis of the Gibbs free energies indicates that the more favourable reactive path is the one in which the elimination of mesylate anion takes place before the intramolecular ...
Fatemeh Ghodsi +5 more
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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
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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
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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.
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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.
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International Journal of Machine Tools and Manufacture, 2000
Abstract There still exist many problems and difficulties in the precision hole-machining of advanced ceramics, composite materials, ultra hard alloys, reinforced plastics, etc., especially, for very small diameter holes. The process is usually unstable, and its efficiency is very low.
Chunhe Zhang, Hitoshi Ohmori, Wei Li
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Abstract There still exist many problems and difficulties in the precision hole-machining of advanced ceramics, composite materials, ultra hard alloys, reinforced plastics, etc., especially, for very small diameter holes. The process is usually unstable, and its efficiency is very low.
Chunhe Zhang, Hitoshi Ohmori, Wei Li
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Organic & Biomolecular Chemistry
The [3 + 2] cycloaddition between C-(d-glucoso)-N-methyl nitrone and 1H-pyrrole-2,5-dione proceeds via an asynchronous one-step mechanism. The endo product shows strong 1CIN protease binding and promising drug-like properties.
Mohamed Chellegui +7 more
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The [3 + 2] cycloaddition between C-(d-glucoso)-N-methyl nitrone and 1H-pyrrole-2,5-dione proceeds via an asynchronous one-step mechanism. The endo product shows strong 1CIN protease binding and promising drug-like properties.
Mohamed Chellegui +7 more
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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
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Journal of Molecular Modeling, 2020
The Molecular Electron Density Theory (MEDT) was used for the study of the mechanism and the selectivity of the [3+2] cycloaddition reaction between quinazoline-3-oxide and methyl 3-methoxyacrylate, using the B3LYP/6-31G(d,p) DFT method. In gas phase, this [3+2] cycloaddition reaction is characterized by a completely ortho regioselectivity and a ...
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The Molecular Electron Density Theory (MEDT) was used for the study of the mechanism and the selectivity of the [3+2] cycloaddition reaction between quinazoline-3-oxide and methyl 3-methoxyacrylate, using the B3LYP/6-31G(d,p) DFT method. In gas phase, this [3+2] cycloaddition reaction is characterized by a completely ortho regioselectivity and a ...
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