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Isomeric structures of protonated ozone: A theoretical study
Author(s) -
Kausch Michael,
Von Ragué Schleyer Paul
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010113
Subject(s) - protonation , proton affinity , ozone , chemistry , ab initio , computational chemistry , singlet oxygen , potential energy surface , oxygen , singlet state , ab initio quantum chemistry methods , molecular orbital , molecule , atomic physics , organic chemistry , physics , excited state , ion
Ab initio molecular orbital calculations have been used to determine the structure of protonated ozone. Four stable minima were found on the O 3 H + singlet potential energy surface. Three forms correspond to ozone protonated at the central oxygen (C 2 v ) or at the terminal oxygen (two C s isomers, E and Z ). The fourth isomer (C s ) 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.