{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["10"],"submitter":["Zhao J"],"pubmed_abstract":["Reactions of PtX<sup>+</sup> (X = F, Cl, Br, I) with methane have been investigated at the density functional theory (DFT) level. These reactions take place more easily along the low-spin potential energy surface. For HX (X = F, Cl, Br, I) elimination, the formal oxidation state of the metal ion appears to be conserved, and the importance of this reaction channel decreases in going as the sequence: X = F, Cl, Br, I. A reversed trend is observed in the loss of H<sub>2</sub> for X = F, Cl, Br, while it is not favorable for PtI<sup>+</sup> in the loss of either HI or H<sub>2</sub>. For HX eliminations, the transfer form of H is from proton to atom, last to hydride, and the mechanisms are from PCET to HAT, last to HT for the sequence of X = F, Cl, Br, I. One reason is mainly due to the electro"],"journal":["Frontiers in chemistry"],"pagination":["1027465"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9548706"],"repository":["biostudies-literature"],"pubmed_title":["CH<sub>4</sub> activation by PtX<sup>+</sup> (X = F, Cl, Br, I)."],"pmcid":["PMC9548706"],"pubmed_authors":["Li W","Qi L","Li Q","Liu S","Zhao J","Cheng J"],"additional_accession":[]},"is_claimable":false,"name":"CH<sub>4</sub> activation by PtX<sup>+</sup> (X = F, Cl, Br, I).","description":"Reactions of PtX<sup>+</sup> (X = F, Cl, Br, I) with methane have been investigated at the density functional theory (DFT) level. These reactions take place more easily along the low-spin potential energy surface. For HX (X = F, Cl, Br, I) elimination, the formal oxidation state of the metal ion appears to be conserved, and the importance of this reaction channel decreases in going as the sequence: X = F, Cl, Br, I. A reversed trend is observed in the loss of H<sub>2</sub> for X = F, Cl, Br, while it is not favorable for PtI<sup>+</sup> in the loss of either HI or H<sub>2</sub>. For HX eliminations, the transfer form of H is from proton to atom, last to hydride, and the mechanisms are from PCET to HAT, last to HT for the sequence of X = F, Cl, Br, I. One reason is mainly due to the electro","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022","modification":"2025-04-21T16:53:46.727Z","creation":"2025-04-21T16:53:46.727Z"},"accession":"S-EPMC9548706","cross_references":{"pubmed":["36226113"],"doi":["10.3389/fchem.2022.1027465"]}}