Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints

Lynda Merzoud (1) , Frédéric Guégan (2) , Henry Chermette (1) , Christophe Morell (1)

1 Chemometrics and theoretical chemistry. - Chimiométrie et chimie théorique
2 IC2MP [Poitiers] - Institut de chimie des milieux et matériaux de Poitiers [UMR 7285]

Mots clés: ASM; EDA model; conceptual DFT; density functional theory (DFT); Diels-Alder reaction; state specific dual descriptor (SSDD)

Domaines: Chimie théorique et/ou physique

Lynda Merzoud, Frédéric Guégan, Henry Chermette, Christophe Morell. Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints. Journal of Computational Chemistry, 2021, 42 (19), pp.1364-1372. ⟨10.1002/jcc.26548⟩. ⟨hal-03279437⟩