[HTML][HTML] Full-dimensional automated potential energy surface development and detailed dynamics for the CH 2 OO+ NH 3 reaction
With the help of the ROBOSURFER program package, a global full-dimensional potential
energy surface (PES) for the reaction of the Criegee intermediate, CH2OO, with the NH3 …
energy surface (PES) for the reaction of the Criegee intermediate, CH2OO, with the NH3 …
Unraveling the reaction mechanism of AlCl 3 Lewis acid catalyzed acylation reaction of pyrene from the perspective of the molecular electron density theory
AI Adjieufack, A Gaudel-Siri, M Gingras… - New Journal of …, 2023 - pubs.rsc.org
The reaction mechanism of AlCl3 Lewis acid catalyzed acylation of pyrene with the
methylacylium ion has been carried out at the ωB97X-D/6-311G (d, p) level within the …
methylacylium ion has been carried out at the ωB97X-D/6-311G (d, p) level within the …
[HTML][HTML] Deciphering the molecular mechanism of intramolecular reactions from the perspective of bonding evolution theory
The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of
allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to …
allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to …
How a Chromium Tricarbonyl Complex Catalyzes the [3 + 2] Cycloaddition Reaction of N-Substituted Phenylnitrones with Styrene: A Molecular Electron Density …
AI Adjieufack, J Moto Ongagna… - …, 2022 - ACS Publications
The reaction mechanisms of [3+ 2] cycloaddition (32CA) between two N-substituted
phenylnitrones (NPPN and NtBPN) and styrene (STY) in the presence of a chromium …
phenylnitrones (NPPN and NtBPN) and styrene (STY) in the presence of a chromium …
Topological unraveling of the [3+ 2] cycloaddition (32CA) reaction between N-methylphenylnitrone and styrene catalyzed by the chromium tricarbonyl complex using …
AI Adjieufack, JM Ongagna, JFK Tchidjo… - New Journal of …, 2021 - pubs.rsc.org
We have investigated the reaction mechanisms of [3+ 2] cycloaddition (32CA) between N-
methylphenylnitrone and styrene catalyzed by the chromium tricarbonyl complex at the …
methylphenylnitrone and styrene catalyzed by the chromium tricarbonyl complex at the …
[HTML][HTML] Exploring the Mechanism of the Intramolecular Diels–Alder Reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one Using Bonding Evolution Theory
AI Adjieufack, JM Ongagna, JS Essomba… - Molecules, 2023 - mdpi.com
In the present work, the bond breaking/forming events along the intramolecular Diels–Alder
(IMDA) reaction of (2 E, 4 Z, 6 Z)-2 (allyloxy) cycloocta-2, 4, 6-trien-1-one have been …
(IMDA) reaction of (2 E, 4 Z, 6 Z)-2 (allyloxy) cycloocta-2, 4, 6-trien-1-one have been …
Unveiling the [3+ 2] cycloaddition between difluoromethyl diazomethane and 3-ylideneoxindole from the perspective of molecular electron density theory
AI Adjieufack, V Liégeois, IN Mbouombouo… - New Journal of …, 2022 - pubs.rsc.org
The [3+ 2] cycloaddition (32CA) reaction between difluoromethyl diazomethane (DFDAM)
and 3-ylideneoxindole (3YOI) has been studied using molecular electron density theory at …
and 3-ylideneoxindole (3YOI) has been studied using molecular electron density theory at …
Computational insights into the reaction mechanism of the synthesis of quinazoline derivatives via the cyclocondensation reaction between methyl 2-amino-4-(2 …
AP Tenambo, AI Adjieufack, MB Ewonkem… - Computational and …, 2024 - Elsevier
In this work, the cyclocondensation reaction mechanism between methyl 2-amino-4-(2-
diethylaminoethoxy)-5-methoxybenzoate (MAD, 1) and formamide (FME, 2) was …
diethylaminoethoxy)-5-methoxybenzoate (MAD, 1) and formamide (FME, 2) was …
Decoding the reaction mechanism of the cyclocondensation of ethyl acetate2‐oxo‐2‐(4‐oxo‐4H‐pyrido [1.2‐a] pyrimidin‐3‐yl) polyazaheterocycle and …
MB Maraf, AA Idrice… - Journal of …, 2022 - Wiley Online Library
We investigated the flow of electron density along the cyclocondensation reaction between
ethyl acetate 2‐oxo‐2‐(4‐oxo‐4 H‐pyrido [1.2‐a] pyrimidin‐3‐yl) polyazaheterocycle (1) …
ethyl acetate 2‐oxo‐2‐(4‐oxo‐4 H‐pyrido [1.2‐a] pyrimidin‐3‐yl) polyazaheterocycle (1) …
Investigating the mechanism of the catalytic intramolecular aza-wittig reaction involved in the synthesis of 2-methylbenzothiazole from the perspective of bonding …
AI Adjieufack, B Champagne, V Liégeois - Synthesis, 2023 - thieme-connect.com
Bonding evolution theory has been used at the density functional theory level [ωB97X-D
exchange-correlation functional, 6-311G (d, p) basis set, and solvent (toluene) effects with …
exchange-correlation functional, 6-311G (d, p) basis set, and solvent (toluene) effects with …