Ab initio studies of peroxynitrite anion-water complexes |
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| Authors: | Hui-Hsu Tsai Tracy P Hamilton Jyh-Hsin M Tsai Joseph S Beckman |
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| Institution: | (1) Department of Chemistry, University of Alabama, 35294 Birmingham, Alabama;(2) Department of Physics, University of Alabama, Birmingham, Alabama;(3) Department of Anesthesiology, University of Alabama, Birmingham, Alabama |
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| 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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| Keywords: | Complexes ab initio frequencies binding energies |
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