Dissociation of ozonide in water
The free energy of bond dissociation for ozonide ion radical is found to be lowered in aqueous solution by about 20 kcal/mol relative to that in the gas phase, based on electronic structure calculations. Explicit treatment of anion-water clusters indicates that the stronger hydrogen bonds to first-shell water molecules formed by O{sup {minus}} relative to O{sub 3}{sup {minus}} account for much of the lowering. Reaction field methods show that nonspecific electrostatic polarization of the bulk solvent further contributes noticeably to the lowering. The study clearly demonstrates that the aqueous free energy of ozonide bond dissociation is small, and probably endothermic. The best semitheoretical prediction of the actual value is 5 {+-} 5 kcal/mol.
- Research Organization:
- Univ. of Notre Dame, IN (US)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 20075898
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 104, Issue 19; Other Information: PBD: 18 May 2000; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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