Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations

Abstract

and barrierless processes; thus carbon-halogen bonds in chloro-or bromomethane can be activated by calcium, strontium or barium monocations to obtain the metal halogen cation and the methyl radical.The Mulliken population analysis for the stationary points of the potential energy surfaces supports a ''harpoon''-like mechanism for the halogen-atom abstraction processes. An analysis of the bonding situation for the stationary points on the potential energy surface has also been performed in the framework of the quantum theory of atoms in molecules.

Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions

“…46 The functionals were chosen based on earlier studies for similar systems. 5,26,47 With both functionals, the same topology of intermediates, transition states, and intrinsic reaction coordinates (IRCs) was obtained. Minor differences between these methods are shown in an extended PES in Fig.…”