Abstract
Quantum mechanical methods have been applied to thecis-ONOO−-H2O,cis-ONOO−-(H2O)2 andtrans- ONOO−-H2O complexes. Equilibrium geometries, binding energies, net atomic charges and vibrational frequencies are presented for several different arrangements. The MØller-Plessett second-order perturbation (MP2) method predicted shorter hydrogen bonds than the SCF method, but the computed Hartree-Fock (HF) binding energies are similar to counterpoise corrected MP2 values. The geometry changes of ONOO− and water after solvation are examined. The ONOO− and H2O bond length changes follow typical hydrogen bond structural trends, whereas bond angles in ONOO− are unaffected when the hydrogen bond is formed, similar to the conclusions from NO −2 -(H2O) n HF/6-31G studies and Monte Carlo simulations. Thecis-ONOO−-(H2O) n frequencies are compared with the solution Raman spectrum and with calculations on isolated ONOO−.
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Tsai, HH., Hamilton, T.P., Tsai, JH.M. et al. Ab initio studies of peroxynitrite anion-water complexes. Struct Chem 6, 323–332 (1995). https://doi.org/10.1007/BF02293126
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DOI: https://doi.org/10.1007/BF02293126