Extending the Molecular Electron Density Theory

Publications

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

Auteurs: L. R. Domingo, M. Ríos-Gutiérrez, J. C. Soriano
Publié dans: Organics, 2020, ISSN 2673-401X
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/org1010003

A molecular electron density theory study of the participation of tetrazines in aza-Diels–Alder reactions

Auteurs: Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez
Publié dans: RSC Advances, Numéro 10/26, 2020, Page(s) 15394-15405, ISSN 2046-2069
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0ra01548b

Unveiling the Different Reactivity of Bent and Linear Three-Atom-Components Participating in [3 + 2] Cycloaddition Reactions

Auteurs: Mar Ríos-Gutiérrez, Luis R. Domingo, Fatemeh Ghodsi
Publié dans: Organics, Numéro 2/3, 2021, Page(s) 274-286, ISSN 2673-401X
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/org2030014

Unveiling the Ionic Diels–Alder Reactions within the Molecular Electron Density Theory

Auteurs: Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell
Publié dans: Molecules, Numéro 26/12, 2021, Page(s) 3638, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26123638

Unveiling the Intramolecular Ionic Diels-Alder Reactions within Molecular Electron Density Theory

Auteurs: Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell
Publié dans: Chemistry, Numéro 3/3, 2021, Page(s) 834-853, ISSN 2624-8549
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/chemistry3030061

Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory

Auteurs: Mar Ríos-Gutiérrez, Luis R. Domingo, M’hamed Esseffar, Ali Oubella, My Youssef Ait Itto
Publié dans: Molecules, Numéro 25/5, 2020, Page(s) 1085, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules25051085

Mpro-SARS-CoV-2 Inhibitors and Various Chemical Reactivity of 1-Bromo- and 1-Chloro-4-vinylbenzene in [3 + 2] Cycloaddition Reactions

Auteurs: Mohammed El Idrissi, Mohamed El Ghozlani, Asli Eşme, Mar Ríos-Gutiérrez, Anas Ouled Aitouna, Mohammed Salah, Habib El Alaoui El Abdallaoui, Abdellah Zeroual, Noureddine Mazoir, Luis R. Domingo
Publié dans: Organics, Numéro 2/1, 2021, Page(s) 1-16, ISSN 2673-401X
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/org2010001

A molecular electron density theory study of the mechanism, chemo- and stereoselectivity of the epoxidation reaction of R-carvone with peracetic acid

Auteurs: A. Zeroual, M. Ríos-Gutiérrez, O. Amiri, M. E. Idrissi, L. R. Domingo
Publié dans: RSC advances, 2019, ISSN 2046-2069
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9ra05309c

The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT Quantum Chemical Study

Auteurs: Karolina Zawadzinska, Mar Ríos-Gutiérrez, Karolina Kula, Przemysław Wolinski, Barbara Mirosław, Tomasz Krawczyk, Radomir Jasinski
Publié dans: Molecules, Numéro 26/22, 2021, Page(s) 6774, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26226774

A Comprehensive Experimental and Theoretical Study on the [{(h^5-C5H5)2Zr[P(m-PNEt2)2P(NEt2)2P]}]2O Crystalline System

Auteurs: Agnieszka Łapczuk-Krygier, Katarzyna Kazimierczuk, Jerzy Pikies, Mar Ríos-Gutiérrez
Publié dans: Molecules, Numéro 26/23, 2021, Page(s) 7282, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26237282

Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory

Auteurs: Luis R. Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee
Publié dans: Chemistry, Numéro 3/1, 2021, Page(s) 74-93, ISSN 2624-8549
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/chemistry3010006

Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory

Auteurs: Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez
Publié dans: Molecules, Numéro 25/11, 2020, Page(s) 2535, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules25112535

Understanding the different reactivity of ( Z )- and ( E )-β-nitrostyrenes in [3+2] cycloaddition reactions. An MEDT study

Auteurs: Mar Ríos-Gutiérrez, Luis R. Domingo, Radomir Jasiński
Publié dans: RSC Advances, Numéro 11/16, 2021, Page(s) 9698-9708, ISSN 2046-2069
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1ra00891a

A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates

Auteurs: Luis R. Domingo, Fatemeh Ghodsi, Mar Ríos-Gutiérrez
Publié dans: Molecules, Numéro 24/22, 2019, Page(s) 4159, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules24224159

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

Auteurs: Mar Ríos-Gutiérrez, Assem Barakat, Luis R. Domingo
Publié dans: Organics, Numéro 3/2, 2022, Page(s) 122-136, ISSN 2673-401X
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/org3020010

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