Exploring a Substitution Strategy to Ethylene Oxide for CO₂ Sequestration and Catalytic Conversion: A Theoretical Study.

ABSTRACT: We show here that attaching -NH₂, -NHCH₃, or -N(CH₃)₂ to ethylene oxide can dramatically reduce the CO₂ cycloaddition barrier, from 69.5 kcal/mol (R = -H) down to 22.1 kcal/mol [R = -N(CH₃)₂], which may enable CO₂ fixation under milder conditions without the help of catalysts. A joint analysis of local charges, frontier orbital energies, molecular electronegativity, and partial electron transfer explains how these substituents facilitate CO₂ cycloaddition to ethylene oxide. The distortion/interaction-activation strain model (D/I-ASM) simulation reveals that the computed low reaction barrier results from the decreased activation strain energy and increased intermolecular interaction energy in

SUBMITTER: Yin L 

PROVIDER: S-EPMC10702293 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature