Work

The competition between ortho and ipso attacks in the reactions of O( 3 P) with functionalized monocyclic aromatic compounds

Year: 2025

Type: article

Abstract: We present a density functional theory characterization of the adiabatic triplet potential energy surfaces for the reactions of atomic oxygen with seven functionalized arenes (aniline, phenol, 1,3-diphenylpropane, diphenyl ether, propylbenzene, formanilide, and benzonitrile) to characterize the competition between ortho and ipso additions. Ortho and ipso additions give rise to O/H or O/R exchange channels, respectively, where R represents the functional groups of the substituted arenes. Our results, in addition to illustrating the general behavior of the reaction mechanisms and the structure-dependent reactivity determined by the entrance barriers, will provide a useful guide for future experimental investigations.

Source: Chemical Physics Letters

DOI: 10.1016/j.cplett.2025.142592

Authors: Dario Campisi, Nadia Balucani, Marzio Rosi

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,270

Funders: European Commission, Ministero dell’Istruzione, dell’Università e della Ricerca, Agenzia Spaziale Italiana, Università degli Studi di Perugia