Results 21 to 30 of about 12,516,327 (120)

A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds [PDF]

Tetrahedron Chem
The hydrogen bond (HB) catalysed Diels-Alder (DA) reactions of acrolein with cyclopentadiene have been investigated within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level.
Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez, M. José Aurell   +3 more
doaj   +3 more sources

Understanding the Origin of the Regioselectivity in Non-Polar [3+2] Cycloaddition Reactions Through the Molecular Electron Density Theory

Organics, 2020
The regioselectivity in non-polar [3+2] cycloaddition (32CA) reactions has been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311G(d,p) level. To this end, the 32CA reactions of nine simplest three-atom-components (TACs) with
Mar Ríos-Gutiérrez, Luis R. Domingo, Jorge Castellanos-Soriano   +2 more
exaly   +2 more sources

A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Pseudo(mono)radical Azomethine Ylides with Phenyl Vinyl Sulphone

Organics, 2022
The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level. ELF topological analysis
Mar Ríos-Gutiérrez, Assem Barakat, Luis R. Domingo   +2 more
doaj   +2 more sources

Mechanistic Insights into Lewis Acid-Catalyzed Formal [3 + 2] Cycloadditions of Aziridines: A Molecular Electron Density Theory Study [PDF]

Molecules
The Lewis acid (LA)-promoted formal [3 + 2] cycloaddition (32CA) reaction of 2-phenyl-1-tosylaziridine (2PTA) with ketone has been studied within the framework of Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level in ...
Luis R. Domingo, Patricia Pérez, Maria José Aurell   +2 more
doaj   +2 more sources

A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions

Molecules, 2017
The electronic structure and the participation of the simplest azomethine imine (AI) in [3+2] cycloaddition (32CA) reactions have been analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the ...
Mar Ríos-Gutiérrez, Luis R. Domingo
exaly   +3 more sources

Study of 1,3-Dipolar Cycloaddition Between 4-Acyl-1H-pyrrole-2,3-diones Fused at the [e]-Side with a Heterocyclic Moiety and Diphenylnitrone: A Comprehensive MEDT, Docking Approach and MD Simulation [PDF]

Molecules
In this article, the 1,3-dipolar cycloaddition (1,3-DC) reactions between 4-acyl-1H-pyrrole-2,3-diones fused at the [e]-side with a heterocyclic moiety (FPDs) and diphenylnitrone are studied using Molecular Electron Density Theory (MEDT) at different ...
Soukaina Ameur, Agnieszka Kącka-Zych, Ziad Moussa, Reem I. Alsantali, Abdellah Zeroual, Mustafa S. Alluhaibi, Abdulrahman A. Alsimaree, Saleh A. Ahmed   +7 more
doaj   +2 more sources

An MEDT Study of the Reaction Mechanism and Selectivity of the Hetero-Diels–Alder Reaction Between 3-Methylene-2,4-Chromandione and Methyl Vinyl Ether [PDF]

Molecules
The hetero-Diels–Alder (HDA) reaction between the ambident heterodiene 3-methylene-2,4-chromandione (MCDO) and non-symmetric methyl vinyl ether (MVE) is investigated using the molecular electron density theory (MEDT) at the B3LYP/6-311G(d,p ...
Abderrazzak Bouhaoui, Aziz Moumad, Luis R. Domingo, Latifa Bouissane   +3 more
doaj   +2 more sources

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels–Alder and Polar Alder-ene Reactions [PDF]

Molecules, 2018
The competitiveness of the BF3 Lewis acid (LA) catalyzed polar Diels–Alder (P-DA) and polar Alder-ene (P-AE) reactions of 2-methyl-1,3-butadiene, a diene possessing an allylic hydrogen, with formaldehyde has been studied within the Molecular ...
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
doaj   +2 more sources

Investigation of the Molecular Mechanism and Diastereoselectivity in the [3 + 2] Cycloaddition Reaction Between Acetonitrile Oxide and Cis-3,4-Dichlorocyclobutene: Insights From MEDT and Docking Study

Computational and Theoretical Chemistry, 2023
[3 + 2] cycloaddition (32CA) reactions involving acetonitrile oxide 1 and cis-3,4-dichlorocyclobutene 2 has been investigated via Molecular Electron Density Theory (MEDT) at B3LYP and M06-2X associated with the basis 6-311++G(d,p).
Abdellah Zeroual, Haydar A Mohammad-Salim   +1 more
exaly   +2 more sources

A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin

Molecules, 2019
The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C⁻C double bond, with p-bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density theory ...
Luis R. Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee   +2 more
doaj   +2 more sources