On the Dynamics of the Carbon-Bromine Bond Dissociation in the 1-Bromo-2-Methylnaphthalene Radical Anion.

ABSTRACT: This paper studies the mechanism of electrochemically induced carbon-bromine dissociation in 1-Br-2-methylnaphalene in the reduction regime. In particular, the bond dissociation of the relevant radical anion is disassembled at a molecular level, exploiting quantum mechanical calculations including steady-state, equilibrium and dissociation dynamics via dynamic reaction coordinate (DRC) calculations. DRC is a molecular-dynamic-based calculation relying on an ab initio potential surface. This is to achieve a detailed picture of the dissociation process in an elementary molecular detail. From a thermodynamic point of view, all the reaction paths examined are energetically feasible. The obtained results suggest that the carbon halogen bond dissociates following the first electron uptake follow

SUBMITTER: Bonechi M 

PROVIDER: S-EPMC9319363 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature