{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(17)"],"submitter":["Sabet-Sarvestani H"],"pubmed_abstract":["This study focuses on the reaction mechanisms involving triphenylphosphine (PPh<sub>3</sub>) derivatives, benzyne, and CO<sub>2</sub>, giving mechanistic insights into two competing pathways: Path a, which involves direct C-P bond formation, and Path b, which progresses <i>via</i> 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 PPh<sub>3</sub> derivatives. The results reveal that Path b is energetically and kinetically favored. In Path a, substantial repulsive interactions (Δ<i>E</i> <sub>rep</sub>), especially for electron-withdrawing substituents, hinder C-P bond formation, making this pathway unfav"],"journal":["RSC advances"],"pagination":["12917-12930"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12013607"],"repository":["biostudies-literature"],"pubmed_title":["Exploring CO&lt;sub&gt;2&lt;/sub&gt; activation mechanisms with triphenylphosphine derivatives: insights from energy decomposition and deformation density analyses."],"pmcid":["PMC12013607"],"pubmed_authors":["Hosseini F","Sabet-Sarvestani H","Hosseini H","Eshghi H","Seddighi MJ","Bolourian S"],"additional_accession":[]},"is_claimable":false,"name":"Exploring CO&lt;sub&gt;2&lt;/sub&gt; activation mechanisms with triphenylphosphine derivatives: insights from energy decomposition and deformation density analyses.","description":"This study focuses on the reaction mechanisms involving triphenylphosphine (PPh<sub>3</sub>) derivatives, benzyne, and CO<sub>2</sub>, giving mechanistic insights into two competing pathways: Path a, which involves direct C-P bond formation, and Path b, which progresses <i>via</i> 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 PPh<sub>3</sub> derivatives. The results reveal that Path b is energetically and kinetically favored. In Path a, substantial repulsive interactions (Δ<i>E</i> <sub>rep</sub>), especially for electron-withdrawing substituents, hinder C-P bond formation, making this pathway unfav","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Apr","modification":"2025-07-02T03:04:54.091Z","creation":"2025-07-02T03:04:54.091Z"},"accession":"S-EPMC12013607","cross_references":{"pubmed":["40271409"],"doi":["10.1039/d5ra00804b"]}}