Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtFn (n=1–6) Reveals Magnetic Bistability of PtF4,Chemistry - A European Journal

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Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtFn (n=1–6) Reveals Magnetic Bistability of PtF4
Chemistry - A European Journal ( IF 4.3 ) Pub Date : 2021-07-21 , DOI: 10.1002/chem.202102055
Gene Senges ₁ , Lin Li ₁ , Artur Wodyński ₂ , Helmut Beckers ₁ , Robert Müller ₂ , Martin Kaupp ₂ , Sebastian Riedel ₁

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Molecular platinum fluorides PtF_n, n=1–6, are prepared by two different routes, photo-initiated fluorine elimination from PtF₆ embedded in solid noble-gas matrices, and the reaction of elemental fluorine with laser-ablated platinum atoms. IR spectra of the reaction products isolated in rare-gas matrices under cryogenic conditions provide, for the first time, experimental vibrational frequencies of molecular PtF₃, PtF₄ and PtF₅. Photolysis of PtF₆ enabled a highly efficient and almost quantitative formation of molecular PtF₄, whereas both PtF₅ and PtF₃ were formed simultaneously by subsequent UV irradiation of PtF₄. The vibrational spectra of these molecular platinum fluorides were assigned with the help of one- and two-component quasirelativistic DFT computation to account for scalar relativistic and spin–orbit coupling effects. Competing Jahn-Teller and spin–orbit coupling effects result in a magnetic bistability of PtF₄, for which a spin-triplet (³B_2g, D_2h) coexists with an electronic singlet state (¹A_1g, D_4h) in solid neon matrices.

更新日期：2021-09-24

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