Results 51 to 60 of about 12,516,327 (120)

A molecular electron density theory study to understand the strain promoted[3+2] cycloaddition reaction of benzyl azide and cyclooctyne [PDF]

, 2021
The strain promoted [3+2] cycloaddition reaction of benzyl azide with cyclooctyne has been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level.
Mondal, Sourav ; Department of Chemistry, Durgapur Government College, Durgapur 713 214, Paschim Bardhaman, West Bengal, India, Acharjee, Nivedita ; Durgapur Government College   +1 more
core   +6 more sources

A Molecular Electron Density Theory Study of the Polar Diels-Alder Reaction of Naphtoquinone:Cr(CO)₃ Complex with Cyclic Dienes

, 2022
The role of the Cr(CO)3 coordination to the aromatic ring of naphtoquinone (NQ) in the polar Diels-Alder (P-DA) reactions with cyclic dienes, cyclopentadiene (Cp), cyclohexadiene (Ch), and 1-methoxy-cyclohexadiene (ChOMe), has been studied within ...
Mar Ríos-Gutiérrez (1403929), María José Aurell (14108849), Luis R. Domingo (1403926)   +2 more
core   +1 more source

A molecular electron density theory study of the bimolecular nucleophilic substitution reactions on monosubstituted methyl compounds [PDF]

The nucleophilic substitution reactions involving methyl monosubstituted compounds have been studied within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311+G(d,p) computational level in DMSO.
Aurell, María José, Ríos Gutiérrez, Mar, Domingo Asensi, Luis Ramón   +2 more
core   +1 more source

A Density Functional Theory for the Average Electron Energy [PDF]

, 2022
A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well known downside of conventional Kohn ...
Stefano, Racioppi, Martin, Rahm, Per, Hyldgaard, Phalgun, Lolur, Stefano Racioppi, Martin Rahm, Per Hyldgaard, Phalgun Lolur   +7 more
core   +2 more sources

Stereoselective Synthesis of a Novel Series of Dispiro-oxindolopyrrolizidines Embodying Thiazolo[3,2-a]benzimidazole Motif: A Molecular Electron Density Theory Study of the Mechanism of the [3 + 2] Cycloaddition Reaction

Chemistry, 2023
A one-pot multi-component reaction was employed for the stereoselective synthesis of a novel set of dispiro-oxindolopyrrolizidines analogs incorporating a thiazolo[3,2-a]benzimidazole scaffold based on the [3 + 2] cycloaddition (32CA) reaction approach ...
Assem Barakat, Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, M. Ali, Mar Ríos-Gutiérrez   +5 more
doaj   +1 more source

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint

Computation, 2019
A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Highly Regioselective 1,3-Dipolar Cycloaddition of Nitrilimines and Thioaurones Towards Spiro-2-Pyrazolines: Synthesis, Characterization, and Mechanistic Study

Reactions
In this paper, we report a highly regioselective 1,3-dipolar cycloaddition (1,3-DC) reaction of nitrilimines with thioaurone derivatives that afforded the hitherto unreported spiropyrazolines. Spectroscopic and spectrometric data were utilized to confirm
Mohamed Bakhouch, Bouchra Es-Sounni, Ayoub Ouaddi, Khaoula Oudghiri, Mohammed Chalkha, Lahoucine Bahsis, Taoufiq Benali, Mohamed Bourass, Rabiaa Fdil, Mohamed Akhazzane, Mohamed El Yazidi   +10 more
doaj   +1 more source

A Molecular Electron Density Theory Study of the Role of the Copper Metalation of Azomethine Ylides in [3 + 2] Cycloaddition Reactions

, 2018
The copper metalation of azomethine ylides (AYs) in [3 + 2] cycloaddition (32CA) reactions with electron-deficient ethylenes has been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G­(d,p) level, in order to shed light on ...
Patricia Pérez (1976638), Mar Ríos-Gutiérrez (4815252), Luis R. Domingo (1403926)   +2 more
core   +1 more source

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

, 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 ...
Ismail Fichtali, Hicham Ben El Ayouchia, Luis R. Domingo, Salah-Eddine Stiriba, Lahoucine Bahsis, Miguel Julve, Mar Ríos-Gutiérrez   +6 more
core   +1 more source

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

, 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 wB97X-D/6-311G(d,p) level. ELF topological analysis
Luis R. Domingo, Mar Ríos-Gutiérrez, Assem Barakat   +2 more
core   +1 more source