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Isomeric structures of protonated ozone: A theoretical study

✍ Scribed by Michael Kausch; Paul Von Ragué Schleyer

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
407 KB
Volume
1
Category
Article
ISSN
0192-8651

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✦ Synopsis

Ab initio molecular orbital calculations have been used to determine the structure of protonated ozone. Four stable minima were found on the 03H+ singlet potential energy surface. Three forms correspond to ozone protonated at the central oxygen ((22") or at the terminal oxygen (two C, isomers, E and 2). The fourth isomer (C,) 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.

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