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1. Reactivity of O 2 versus H 2 O 2 with polysaccharide monooxygenases

   https://doi.org/10.1073/pnas.1801153115  

   Hangasky, John A. ; Iavarone, Anthony T. ; Marletta, Michael A. ( May 2018 , Proceedings of the National Academy of Sciences)
2. High–Field EPR Studies on Three Binuclear μ–Oxo–Bridged Iron(III) Complexes: Na 4 [Fe(edta)] 2 O ⋅ 3H 2 O, [Fe(phen) 2 (H 2 O)] 2 O(NO 3 ) 4  ⋅ 5H 2 O and [Fe(salen)] 2 O

   https://doi.org/10.1002/ejic.202400565  

   Ozarowski, Andrew ( November 2024 , European Journal of Inorganic Chemistry)

   A High–Field, High–Frequency Electron Paramagnetic Resonance (HFEPR) study was performed on the binuclear μ–oxo bridged complexes Na₄[Fe(edta)]₂O ⋅ 3H₂O, [Fe(phen)₂(H₂O)]₂O(NO₃)₄ ⋅ 5H₂O and [Fe(salen)]₂O, where edtaH₄= ethylenediaminetetraacetic acid, phen=1,10–phenanthroline and salenH₂is NN′–ethylenebis(salicylideneimine). The spin Hamiltonian parameters were determined for the thermally excited spin states with spin S=1, 2 and 3. The contributions to the zero–field splitting due to the local zero field splitting on individual iron ions and to the anisotropic metal–metal interactions were evaluated. Surprisingly large magnitudes of the anisotropic exchange interactions were found.

    

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3. The non-covalently bound SO⋯H 2 O system, including an interpretation of the differences between SO⋯H 2 O and O 2 ⋯H 2 O

   https://doi.org/10.1039/C8CP05749D  

   Misiewicz, Jonathon P. ; Noonan, Julia A. ; Turney, Justin M. ; Schaefer, Henry F. ( November 2018 , Physical Chemistry Chemical Physics)

   Despite the interest in sulfur monoxide (SO) among astrochemists, spectroscopists, inorganic chemists, and organic chemists, its interaction with water remains largely unexplored. We report the first high level theoretical geometries for the two minimum energy complexes formed by sulfur monoxide and water, and we report energies using basis sets as large as aug-cc-pV(Q+d)Z and correlation effects through perturbative quadruple excitations. One structure of SO⋯H 2 O is hydrogen bonded and the other chalcogen bonded. The hydrogen bonded complex has an electronic energy of −2.71 kcal mol −1 and a zero kelvin enthalpy of −1.67 kcal mol −1 , while the chalcogen bonded complex has an electronic energy of −2.64 kcal mol −1 and a zero kelvin enthalpy of −2.00 kcal mol −1 . We also report the transition state between the two structures, which lies below the SO⋯H 2 O dissociation limit, with an electronic energy of −1.26 kcal mol −1 and an enthalpy of −0.81 kcal mol −1 . These features are much sharper than for the isovalent complex of O 2 and H 2 O, which only possesses one weakly bound minimum, so we further analyze the structures with open-shell SAPT0. We find that the interactions between O 2 and H 2 O are uniformly weak, but the SO⋯H 2 O complex surface is governed by the superior polarity and polarizability of SO, as well as the diffuse electron density provided by sulfur's extra valence shell. 

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4. Mixed oxides on rutile TiO 2 (011): Cr 2 O 3 and Cu 2 O

   https://doi.org/10.1116/1.5000333  

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5. Singlet O 2 from Ultraviolet Excitation of the Quinoline-O 2 Complex

   https://doi.org/10.1021/acs.jpca.3c02024  

   Parsons, Bradley F. ; Rivera, Marcos R. ; Freitag, Mark A. ; Reardon, Kylie A. ; Pappas, Emerson S. ; Rausch, Jack T. ( June 2023 , The Journal of Physical Chemistry A)

   We report results from experiments with the quinoline-O₂ complex, which was photodissociated using light near 312 nm. Photodissociation resulted in formation of the lowest excited state of oxygen, O₂ a ¹Δ_g, which we detected using resonance enhanced multiphoton ionization and velocity map ion imaging. The O₂⁺ ion image allowed for a determination of the center-of-mass translational energy distribution, P(E_T), following complex dissociation. We also report results of electronic structure calculations for the quinoline singlet ground state and lowest energy triplet state. From the CCSD/aug-cc-pVDZ//(U)MP2/cc-pVDZ calculations, we determined the lowest energy triplet state to have ππ* electronic character and to be 2.69 eV above the ground state. We also used electronic structure calculations to determine the geometry and binding energy for several quinoline-O2 complexes. The calculations indicated that the most strongly bound complex has a well depth of about 0.11 eV and places the O₂ moiety above and approximately parallel to the quinoline ring system. By comparing the experimental P(E_T) with the energy for the singlet ground state and the lowest energy triplet state, we concluded that the quinoline product was formed in the lowest energy triplet state. Finally, we found the experimental P(E_T) to be in agreement with a Prior translational energy distribution, which suggests a statistical dissociation for the complex. 

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