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Extending the Molecular Electron Density Theory

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

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

Author(s): L. R. Domingo, M. Ríos-Gutiérrez, J. C. Soriano
Published in: Organics, 2020, ISSN 2673-401X
Publisher: 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

Author(s): Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez
Published in: RSC Advances, Issue 10/26, 2020, Page(s) 15394-15405, ISSN 2046-2069
Publisher: 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

Author(s): Mar Ríos-Gutiérrez, Luis R. Domingo, Fatemeh Ghodsi
Published in: Organics, Issue 2/3, 2021, Page(s) 274-286, ISSN 2673-401X
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/org2030014

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

Author(s): Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell
Published in: Molecules, Issue 26/12, 2021, Page(s) 3638, ISSN 1420-3049
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26123638

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

Author(s): Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell
Published in: Chemistry, Issue 3/3, 2021, Page(s) 834-853, ISSN 2624-8549
Publisher: 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

Author(s): Mar Ríos-Gutiérrez, Luis R. Domingo, M’hamed Esseffar, Ali Oubella, My Youssef Ait Itto
Published in: Molecules, Issue 25/5, 2020, Page(s) 1085, ISSN 1420-3049
Publisher: 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

Author(s): 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
Published in: Organics, Issue 2/1, 2021, Page(s) 1-16, ISSN 2673-401X
Publisher: 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

Author(s): A. Zeroual, M. Ríos-Gutiérrez, O. Amiri, M. E. Idrissi, L. R. Domingo
Published in: RSC advances, 2019, ISSN 2046-2069
Publisher: 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

Author(s): Karolina Zawadzinska, Mar Ríos-Gutiérrez, Karolina Kula, Przemysław Wolinski, Barbara Mirosław, Tomasz Krawczyk, Radomir Jasinski
Published in: Molecules, Issue 26/22, 2021, Page(s) 6774, ISSN 1420-3049
Publisher: 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

Author(s): Agnieszka Łapczuk-Krygier, Katarzyna Kazimierczuk, Jerzy Pikies, Mar Ríos-Gutiérrez
Published in: Molecules, Issue 26/23, 2021, Page(s) 7282, ISSN 1420-3049
Publisher: 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

Author(s): Luis R. Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee
Published in: Chemistry, Issue 3/1, 2021, Page(s) 74-93, ISSN 2624-8549
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/chemistry3010006

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

Author(s): Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez
Published in: Molecules, Issue 25/11, 2020, Page(s) 2535, ISSN 1420-3049
Publisher: 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

Author(s): Mar Ríos-Gutiérrez, Luis R. Domingo, Radomir Jasiński
Published in: RSC Advances, Issue 11/16, 2021, Page(s) 9698-9708, ISSN 2046-2069
Publisher: 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

Author(s): Luis R. Domingo, Fatemeh Ghodsi, Mar Ríos-Gutiérrez
Published in: Molecules, Issue 24/22, 2019, Page(s) 4159, ISSN 1420-3049
Publisher: 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

Author(s): Mar Ríos-Gutiérrez, Assem Barakat, Luis R. Domingo
Published in: Organics, Issue 3/2, 2022, Page(s) 122-136, ISSN 2673-401X
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/org3020010

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