Experimental and Theoretical Study on the Homodimerization Mechanism of 3-Acetylcoumarin.

ABSTRACT: In the present study, the reaction conditions for homodimerization process of 3-acetylcoumarin were achieved under sonication using combination of zinc and metallic salt (ZnCl₂ or Zn(OAc)₂). Appropriate frequency and sound amplitude have been identified as significant variables for the initiation of the reaction. On the base of first principal calculations and experimental results, the mechanism of the reaction was investigated. The relative stability of the possible intermediates has been compared, including evaluation on the ionic and radical reaction pathways for the dimerization process. Theoretical results suggested that the radical mechanism is more favorable. The C-C bond formation between the calculated radical intermediates occurs spontaneously (∆G = -214 kJ/

SUBMITTER: Simeonova KB 

PROVIDER: S-EPMC9655359 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature