Isomeric structures of protonated ozone: A theoretical study
- 1 March 1980
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 1 (1) , 94-98
- https://doi.org/10.1002/jcc.540010113
Abstract
Ab initio molecular orbital calculations have been used to determine the structure of protonated ozone. Four stable minima were found on the O3H+ singlet potential energy surface. Three forms correspond to ozone protonated at the central oxygen (C2v) or at the terminal oxygen (two Cs isomers, E and Z). The fourth isomer (Cs) is a derivative of trioxirane. The most stable structure is the planar E form I. The proton affinity of ozone (to give I) is given as 123.6 kcal/mole (MP2/6‐31G*//4‐31G). The energy difference between I and protonated trioxirane VI is greater than that between ozone and trioxirane.Keywords
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