J. Iran. Chem. Soc., Vol. 7, No. 3 September 2010, pp.585~596.

Current location: JICS Archive > Vol. 7 > No. 3 > Articles : 4

A Theoretical Study on the Mechanism and Thermodynamics of Ozone-Water Gas Phase Reaction

M. Tozihia, M. Vahedpoura,* and F. Nazarib

aChemistry Department, Zanjan University, P.O. Box 45195-313, Zanjan, Iran
bInstitute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran

Ozone water reaction including a complex was studied at the MP2/6-311++G(d,p) and CCSD/6-311++G(2df,2p)//MP2/6-311++G(d,p) levels of theory. The interaction between water oxygen and central oxygen of ozone produces stable H2O-O3 complex with no barrier. With decomposition of this complex through H-abstraction by O3 and O-abstraction by H2O, three possible product channels were found. Intrinsic reaction coordinate, topological analyses of atom in molecule, and vibrational frequency calculation have been used to confirm the preferred mechanism. Thermodynamic data at T = 298.15 K and atmospheric pressure have been calculated. The results show that the production of hydrogen peroxide is the main reaction channel with ΔG = -21.112 kJ mol-1.

Keywords: Complex, Transition state, Optimization, Atom in molecule

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