biostudies-literatureUnknown10Zhao JReactions of PtX⁺ (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 H₂ for X = F, Cl, Br, while it is not favorable for PtI⁺ in the loss of either HI or H₂. 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 electroFrontiers in chemistry1027465https://www.ebi.ac.uk/biostudies/studies/S-EPMC9548706biostudies-literatureCH₄ activation by PtX⁺ (X = F, Cl, Br, I).PMC9548706Li WQi LLi QLiu SZhao JCheng JfalseCH₄ activation by PtX⁺ (X = F, Cl, Br, I).Reactions of PtX⁺ (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 H₂ for X = F, Cl, Br, while it is not favorable for PtI⁺ in the loss of either HI or H₂. 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 electro2022-01-01T00:00:00Z20222025-04-21T16:53:46.727Z2025-04-21T16:53:46.727ZS-EPMC95487063622611310.3389/fchem.2022.1027465