Ionized state of hydroperoxy radical-water hydrogen-bonded complex: (HO2-H2O)+

J Phys Chem A. 2007 Dec 27;111(51):13590-4. doi: 10.1021/jp074194h. Epub 2007 Dec 4.

Abstract

Ab initio molecular orbital calculations have been employed to characterize the structure and bonding of the (HO2-H2O)+ radical cation system. Geometry optimization of this system was carried out using unrestricted density functional theory in conjunction with the BHHLYP functional and 6-311++G(2df,2p) as well as 6-311++G(3df,3p) basis sets, the second-order Møller-Plesset perturbation (MP2) method with the 6-311++G(3df,3p) basis set, and the couple cluster (CCSD) method with the aug-cc-pVTZ basis set. The effect of spin multiplicity on the stability of the (HO2-H2O)+ system has been studied and also compared with that of oxygen. The calculated results suggest a proton-transferred hydrogen bond between HO2 and H2O in H3O3+ wherein a proton is partially transferred to H2O producing the O2...H3O+ structure. The basis set superposition error and zero-point energy corrected results indicate that the H3O3+ system is energetically more stable in the triplet state; however, the singlet state of H3O3+ is more stable with respect to its dissociation into H3O+ and singlet O2. Since the resulting proton-transferred hydrogen-bonded complex (O2...H3O+) consists of weakly bound molecular oxygen, it might have important implications in various chemical processes and aquatic life systems.

MeSH terms

  • Anions / chemistry*
  • Cations / chemistry*
  • Computer Simulation
  • Hydrogen Bonding
  • Models, Molecular
  • Oxygen / chemistry
  • Reactive Oxygen Species / chemistry*
  • Thermodynamics
  • Water / chemistry*

Substances

  • Anions
  • Cations
  • Reactive Oxygen Species
  • Water
  • Oxygen