ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540010113
