Browsing QFA_Articles by Author "f84b08c1-9974-4661-85bc-d559739410a1"
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Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives
ADJIEUFACK , Abel Idrice; Nana, Cyrille Nouhou; Ketcha-Mbadcam, Joseph; MBOUOMBOUO NDASSA, Ibrahim; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte American Chemical Society (2020-09-08)This study is focused on describing the molecular mechanism beyond the molecular picture provided by the evolution of molecular orbitals, valence bond structures along the reaction progress, or conceptual density functional ... -
Deciphering the molecular mechanism of intramolecular reactions from the perspective of bonding evolution theory
ADJIEUFACK , Abel Idrice; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte MDPI (2022-06-28)The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to render two tricyclic isoxazolidines; ... -
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
Adjieufack, Abel Idrice; Moto Ongagna , Jean; Essomba, Jean Serge; Ewonkem, Monique; Oliva, Mónica; Safont Villarreal, Vicent Sixte; Andres, Juan MDPI (2023)In the present work, the bond breaking/forming events along the intramolecular Diels–Alder (IMDA) reaction of (2E,4Z,6Z)-2(allyloxy)cycloocta-2,4,6-trien-1-one have been revealed within bonding evolution theory (BET) at ... -
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
ADJIEUFACK , Abel Idrice; MARAF, MBAH BAKE; Joseph, KETCHA MBADCAM; MBOUOMBOUO NDASSA, Ibrahim; Andres, Juan; Oliva, Mónica; Safont Villarreal, Vicent Sixte Wiley (2019-05-29)In the present work, the electron density flows involved throughout the progress of the four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic nitrones Z-1 and E-1 are analyzed using ... -
On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate
ADJIEUFACK , Abel Idrice; MBOUOMBOUO NDASSA, Ibrahim; Patouossa, I.; Joseph, KETCHA MBADCAM; Safont Villarreal, Vicent Sixte; Oliva, Mónica; Andres, Juan Royal Society of Chemistry (2017)In this work we report on the progress that has been made towards gaining an understanding of the molecular mechanism of 1,3-dipolar cycloadditions using the bonding evolution theory (BET). A detailed analysis of the flow ...