Exploring CO<sub>2</sub> activation mechanisms with triphenylphosphine derivatives: insights from energy decomposition and deformation density analyses.
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ABSTRACT: This study focuses on the reaction mechanisms involving triphenylphosphine (PPh3) derivatives, benzyne, and CO2, giving mechanistic insights into two competing pathways: Path a, which involves direct C-P bond formation, and Path b, which progresses via a [2 + 2] cycloaddition. Comprehensive computational analysis by energy decomposition analysis (EDA) and deformation density insights was employed to elucidate the electronic and steric factors influencing the reactivity and selectivity of PPh3 derivatives. The results reveal that Path b is energetically and kinetically favored. In Path a, substantial repulsive interactions (ΔE rep), especially for electron-withdrawing substituents, hinder C-P bond formation, making this pathway unfav
SUBMITTER: Sabet-Sarvestani H
PROVIDER: S-EPMC12013607 | biostudies-literature | 2025 Apr
REPOSITORIES: biostudies-literature
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