CO₂ activation by gaseous zirconium cations: competition between spin-changing and spin-conserving pathways.

ABSTRACT: Multi-state reactivity is a well-established concept to explain the surprising reactivity of open-shell systems when a spin-conserving channel is energetically inaccessible. Under such circumstances, the reaction is facilitated by intersystem crossing between different spin manifolds. Advancing the molecular-level understanding of multi-state reactivity requires well-defined model systems, which can be experimentally and theoretically treated at the required level of detail. The oxygen atom transfer from CO₂ to a transition metal cation in the gas phase presents such a prototype. Here, we present a joint experimental and theoretical study on the reaction dynamics and kinetics of Zr⁺ + CO₂. Experimental energy and angle-resolved differential cross sections r

SUBMITTER: Meta M 

PROVIDER: S-EPMC12330280 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature