Results 41 to 50 of about 5,195 (203)

Unveiling the mechanism and regioselectivity of the [3 + 2] cycloaddition reaction between N-methylphenylnitrone and 1-sulphonyl-1-trifluoromethylallene. A MEDT study

Molecular Physics
The present study reports within the molecular electron density theory the mechanism and the selectivity of the [3 + 2] cycloaddition (32CA) reaction between an N-methyl-phenylnitrone (nitrone 5) toward the poorest electrophile1-sulphonyl-1-trifluoromethylallene (allene 6) using DFT method at the B3LYP/6-31G(d) theoretical level. Four reactive pathways
Samia Messikh, Chafia Sobhi, Najran Malfi, Wassila Yahia, Hanifa Chouit, Adlen Kerboua, Henry Chermette   +6 more
openalex   +3 more sources

Intraoperative radiation therapy, opportunities for clinical practice normalization: MEDTING, a scientific platform [PDF]

Reports of Practical Oncology & Radiotherapy, 2013
To use a platform to analyze a subgroup specialized in evaluation of patients candidates to IOERT.Medting is a project that was initiated to support daily clinical activity, knowledge management and medical education by sharing information with other physicians.
Felipe A. Calvo, Laura Alonso Murillo, Morena Sallabanda, Javier Villanueva Martínez, R. Herranz, Claudio V. Sole   +5 more
openalex   +3 more sources

Chromone-isoxazole hybrids molecules: synthesis, spectroscopic, MEDT, ELF, antibacterial, ADME-Tox, molecular docking and MD simulation investigations

Journal of Biomolecular Structure and Dynamics, 2023
A mechanistic study was performed within the molecular electron density theory at the B3LYP/6-311G (d,p) computational level to explain the regioselectivity observed. An electron localization function analysis was also performed, and the results confirm the zwitterionic-type (zw-type) mechanism of the cycloaddition reactions between nitrile oxide and ...
Youssra Kanzouai, Mustapha Laghmari, Imane Yamari, Rachid Bouzammit, Lahoucine Bahsis, Taoufiq Benali, Samir Chtita, Mohamed Bakhouch, Mohamed Akhazzane, M’hammed El Kouali, Khalil Hammani, Ghali Al Houari   +11 more
openaire   +2 more sources

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

Molecules, 2020
The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components
Mar Ríos-Gutiérrez, Luis R. Domingo, M’hamed Esseffar, Ali Oubella, My Youssef Ait Itto   +4 more
doaj   +1 more source

Deciphering the Mechanism of Silver Catalysis of “Click” Chemistry in Water by Combining Experimental and MEDT Studies [PDF]

Catalysts, 2020
A combined experimental study and molecular electron density theory (MEDT) analysis was carried out to investigate the click of 1,2,3-triazole derivatives by Ag(I)-catalyzed azide-alkyne cycloaddition (AgAAC) reaction as well as its corresponding mechanistic pathway. Such a synthetic protocol leads to the regioselective formation of 1,4-disubstituted-1,
Hicham Ben El Ayouchia, Lahoucine Bahsis, Ismail Fichtali, Luis R. Domingo, Mar Ríos-Gutiérrez, Miguel Julve, Salah-Eddine Stiriba   +6 more
openaire   +1 more source

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

Molecules, 2020
The effects of metal-based Lewis acid (LA) catalysts on the reaction rate and regioselectivity in polar Diels–Alder (P-DA) reactions has been analyzed within the molecular electron density theory (MEDT).
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
doaj   +1 more source

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

Molecules, 2021
The ionic Diels–Alder (I-DA) reactions of a series of six iminium cations with cyclopentadiene have been studied within the Molecular Electron Density Theory (MEDT).
Luis R. Domingo, Mar Ríos-Gutiérrez, María José Aurell   +2 more
doaj   +1 more source

Understanding the molecular mechanism in a regiospecific [3+2] cycloaddition reaction including C-O interaction: A MEDT study

, 2018
The [3+2] cycloaddition (32CA) reaction between nitrone and an electronic deficient methyl acetylene carboxylate (MAC) was studied within the Molecular Electron Density Theory (MEDT) by using DFT functional combined with B3LYP and 6-31+(d,p) as a basis set.
Abdelilah Benallou, Zouhair Lakbaibi, Habib El Alaoui El Abdallaoui, Hocine Garmes   +3 more
openalex   +2 more sources

Syntheses and characterizations of the in vivo replicative bypass and mutagenic properties of the minor-groove O2-alkylthymidine lesions. [PDF]

, 2014
Endogenous metabolism, environmental exposure, and treatment with some chemotherapeutic agents can all give rise to DNA alkylation, which can occur on the phosphate backbone as well as the ring nitrogen or exocyclic nitrogen and oxygen atoms of ...
Cai, Qian, Wang, Pengcheng, Wang, Yinsheng, Zhai, Qianqian   +3 more
core   +1 more source

Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

Molecules, 2016
A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical ...
Luis R. Domingo
doaj   +1 more source