Density functional calculation for ozone-ethylene complexes

Authors
Tyupalo, NF Zakharov, II Kolbasina, OI Zhidomirov, GM Avdeev, VI
Citation
Nf. Tyupalo et al., Density functional calculation for ozone-ethylene complexes, J STRUCT CH, 41(2), 2000, pp. 194-199
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
00224766 → ACNP
Volume
41
Issue
2
Year of publication
2000
Pages
194 - 199
Database
ISI
SICI code
0022-4766(200003/04)41:2<194:DFCFOC>2.0.ZU;2-R
Abstract
The density functional method (exchange correlation functional Becke3LYP) i s used to calculate the potential energy profiles for the reaction of ozone with ethylene. It is shown that "direct" epoxidation of the C= C double bo nd demands high activation energy and is unlikely for both thermochemical a nd photochemical reactions of ozonolysis.