{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["126(14)"],"submitter":["DeVine JA"],"funding":["Alexander von Humboldt-Stiftung","Max-Planck-Gesellschaft"],"pubmed_abstract":["Fourier transform infrared spectroscopy of laser-irradiated cryogenic crystals shows that vibrational excitation of CO leads to the production of equal amounts of CO<sub>2</sub> and C<sub>3</sub>O<sub>2</sub>. The reaction mechanism is explored using electronic structure calculations, demonstrating that the lowest-energy pathway involves a spin-forbidden reaction of (CO)<sub>2</sub> yielding C(<sup>3</sup>P) + CO<sub>2</sub>. C(<sup>3</sup>P) then undergoes barrierless recombination with two other CO molecules forming C<sub>3</sub>O<sub>2</sub>. Calculated intersystem crossing rates support the spin-forbidden mechanism, showing subpicosecond spin-flipping time scales for a (CO)<sub>2</sub> geometry that is energetically consistent with states accessed through vibrational energy pooling. Th"],"journal":["The journal of physical chemistry. A"],"pagination":["2270-2277"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9014413"],"repository":["biostudies-literature"],"pubmed_title":["Spin-Forbidden Carbon-Carbon Bond Formation in Vibrationally Excited α-CO."],"pmcid":["PMC9014413"],"pubmed_authors":["DeVine JA","Schwarzer D","Lau JA","Choudhury A","Wodtke AM"],"additional_accession":[]},"is_claimable":false,"name":"Spin-Forbidden Carbon-Carbon Bond Formation in Vibrationally Excited α-CO.","description":"Fourier transform infrared spectroscopy of laser-irradiated cryogenic crystals shows that vibrational excitation of CO leads to the production of equal amounts of CO<sub>2</sub> and C<sub>3</sub>O<sub>2</sub>. The reaction mechanism is explored using electronic structure calculations, demonstrating that the lowest-energy pathway involves a spin-forbidden reaction of (CO)<sub>2</sub> yielding C(<sup>3</sup>P) + CO<sub>2</sub>. C(<sup>3</sup>P) then undergoes barrierless recombination with two other CO molecules forming C<sub>3</sub>O<sub>2</sub>. Calculated intersystem crossing rates support the spin-forbidden mechanism, showing subpicosecond spin-flipping time scales for a (CO)<sub>2</sub> geometry that is energetically consistent with states accessed through vibrational energy pooling. Th","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Apr","modification":"2025-04-19T17:36:47.179Z","creation":"2025-02-19T03:18:33.656Z"},"accession":"S-EPMC9014413","cross_references":{"pubmed":["35380441"],"doi":["10.1021/acs.jpca.2c01168"]}}