title: Understanding reaction mechanisms in organic chemistry from catastrophe theory: ozone addition on benzene.
abstract: The potential energy profiles of the endo and exo additions of ozone on benzene have been theoretically investigated within the framework provided by the electron localization function (ELF). This has been done by carrying out hybrid Hartree-Fock DFT B3LYP calculation followed by a bonding evolution theory (BET) analysis. For both approaches, the reaction is exothermic by ~98 kJ mol(-1). However, the activation energy is calculated to 10 kJ mol(-1) lower in the endo channel than in the exo one; therefore the formation of the endo C(6)H(6)O(3) adduct is kinetically favored. Six structural stability domains are identified along both reaction pathways as well as the bifurcation catastrophes responsible for the changes in the topology of the system. This provides a chemical description of the reaction mechanism in terms of heterolytic synchronous bond formation.
authors.affiliation: Laboratoire de Chimie Théorique (UMR-CNRS 7616), Université Pierre et Marie Curie, 3 rue Galilée 94200-Ivry sur Seine, France.
authors.forename: Ibrahim Mbouombouo
authors.initials: IM
authors.lastname: Ndassa
authors.forename: Bernard
authors.initials: B
authors.lastname: Silvi
authors.forename: François
authors.initials: F
authors.lastname: Volatron
mesh_terms: D001554:Benzene / Q000737:chemistry*; D002625:Chemistry, Organic; D004583:Electrons; D010126:Ozone / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D010126:Ozone; D001554:Benzene