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Title: Dissociation of ozonide in water

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Univ. of Notre Dame, IN (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20075898
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
Additional Journal Information:
Journal Volume: 104; Journal Issue: 19; Other Information: PBD: 18 May 2000; Journal ID: ISSN 1089-5639
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; OZONE; RADICALS; DISSOCIATION; FREE ENERGY; AQUEOUS SOLUTIONS; GASES; ELECTRONIC STRUCTURE; CHEMICAL BONDS

Citation Formats

Bentley, J., Collins, J.Y., and Chipman, D.M. Dissociation of ozonide in water. United States: N. p., 2000. Web. doi:10.1021/jp000104w.
Bentley, J., Collins, J.Y., & Chipman, D.M. Dissociation of ozonide in water. United States. doi:10.1021/jp000104w.
Bentley, J., Collins, J.Y., and Chipman, D.M. Thu . "Dissociation of ozonide in water". United States. doi:10.1021/jp000104w.
@article{osti_20075898,
title = {Dissociation of ozonide in water},
author = {Bentley, J. and Collins, J.Y. and Chipman, D.M.},
abstractNote = {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.},
doi = {10.1021/jp000104w},
journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
issn = {1089-5639},
number = 19,
volume = 104,
place = {United States},
year = {2000},
month = {5}
}