Results 21 to 30 of about 11,742,928 (131)

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

MEDT analysis of mechanism and selectivities in non-catalyzed and lewis acid-catalyzed diels–alder reactions between R-carvone and isoprene [PDF]

Scientific Reports
Within the context of Molecular Electronic Density Theory (MEDT), this study investigates the Diels–Alder reaction among isoprene (2) and R-carvone (1R) applying DFT simulations, with and without Lewis acid (LA) catalysis.
Khadija El Idrissi, Mohamed Abdoul-Hakim, Na’il Saleh, Hocine Garmes, Asad Syed, Mar Ríos-Gutiérrez, Bilal Ahamad Paray, Meenakshi Verma, Abdellah Zeroual, Luis R. Domingo   +9 more
doaj   +2 more sources

Novel spirooxindole-triazole derivatives: unveiling [3+2] cycloaddition reactivity through molecular electron density theory and investigating their potential cytotoxicity against HepG2 and MDA-MB-231 cell lines [PDF]

Frontiers in Chemistry
A novel analogue of hybrid spirooxindoles was synthesized employing a systematic multistep synthetic approach. The synthetic protocol was designed to obtain a series of spirooxindole derivatives incorporating triazolyl-s-triazine framework via [3 + 2 ...
Ihab Shawish, Samha Al Ayoubi, Ayman El-Faham, Ali Aldalbahi, Fardous F. El-Senduny, Fardous F. El-Senduny, Farid A. Badria, Mar Ríos-Gutiérrez, Hassan H. Hammud, Sajda Ashraf, Zaheer Ul-Haq, Assem Barakat   +11 more
doaj   +2 more sources

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   +3 more
core   +2 more sources

Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2´-deoxyuridines from the perspective of a molecular electron density theory [PDF]

Journal of the Serbian Chemical Society, 2022
The regioselective synthesis of a potent antiviral sugar nucleoside isoxazole analogue in the [3+2] cycloaddition (32CA) reaction of acetonitrile- -N-oxide (ANO) and acetyl-protected 5-ethynyl-2’-deoxyuridine (EDU) has been studied at the MPWB1K/6-311G(d,
Acharjee Nivedita, Mohammad-Salim Haydar A., Chakraborty Mrinmoy   +2 more
doaj   +1 more source

Synthesis and Characterization of New Spirooxindoles Including Triazole and Benzimidazole Pharmacophores via [3+2] Cycloaddition Reaction: An MEDT Study of the Mechanism and Selectivity

Molecules, 2023
A new series of spirooxindoles based on benzimidazole, triazole, and isatin moieties were synthesized via a [3+2] cycloaddition reaction protocol in one step. The single X-ray crystal structure of the intermediate triazole-benzimidazole 4 was solved. The
Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, M. Ali, Mezna Saleh Altowyan, Mar Ríos-Gutiérrez, Sammer Yousuf, Assem Barakat   +7 more
doaj   +1 more source

Sustainable Mechanosynthesis of Biologically Active Molecules

European Journal of Organic Chemistry, Volume 2022, Issue 21, June 7, 2022., 2022
Mechanochemistry contributes to the sustainable preparation of molecules in many areas of chemistry. This Review focuses on the mechanosynthesis of known APIs and biologically evaluated new entities (medicinal mechanochemistry), mostly heterocycles, metal complexes, and peptides. Abstract Synthetic mechanochemistry, the use of mechanical force produced
Ophélie Bento, Florian Luttringer, Tharwat Mohy El Dine, Nicolas Pétry, Xavier Bantreil, Frédéric Lamaty   +5 more
wiley   +1 more source

Unveiling the Chemo‐ and Regioselectivity of the [3+2] Cycloaddition Reaction between 4‐Chlorobenzonitrile Oxide and β‐Aminocinnamonitrile with a MEDT Perspective**

ChemistrySelect, Volume 6, Issue 18, Page 4521-4532, May 14, 2021., 2021
Formation of two hydrogen bonds, one intramolecular involving the amino NH2 hydrogen of β‐aminocinnamonitrile (ACN) and other intermolecular involving one methanol molecule, with the oxygen atom of 4‐chlorobenzonitrile oxide (CBNO) accelerates this zw‐type [3+2] cycloaddition reaction, yielding chemo‐ and regioselectively a single 1,2,4‐oxadiazole. The
Luis R Domingo, Nivedita Acharjee
wiley   +1 more source

Unveiling substituent effects in [3+2] cycloaddition reactions of benzonitrile N-oxide and benzylideneanilines from the molecular electron density theory perspective [PDF]

, 2023
The zw- type [3+2] cycloaddition (32CA) reactions of benzonitrile N-oxide with a series of substituted benzylideneanilines have been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-31G(d) computational level.
Mondal, Asmita, Acharjee, Nivedita, Mohammad-Salim, Haydar A.   +2 more
core   +1 more source

A DFT study on the mechanism of the formation of 1,4,2,3‐dithiadiazinanes by head‐to‐head [3 + 3] cyclodimerization of thiocarbonyl S‐imides

Journal of Physical Organic Chemistry, Volume 34, Issue 4, April 2021., 2021
According to DFT calculations of the reaction pathway by use of the natural bond order (NBO) analysis and the electron localization function (ELF) method, the [3 + 3] cycloaddition of thiophosgene S‐imides takes place via 1,3‐diradicals as intermediates.
Dirk Buddensiek, Grzegorz Mlostoń, Piotr Matczak, Jürgen Voss   +3 more
wiley   +1 more source