Density functional calculation for ozone-ethylene complexes
| Autor: | N. F. Tyupalo, Georgii M. Zhidomirov, Ivan I. Zakharov, O. I. Kolbasina, V. I. Avdeev |
|---|---|
| Rok vydání: | 2000 |
| Předmět: |
chemistry.chemical_classification
Ozone Ozonolysis Ethylene Double bond Solid-state physics High activation Photochemistry Potential energy Inorganic Chemistry chemistry.chemical_compound chemistry Computational chemistry Density functional calculation Materials Chemistry Physical and Theoretical Chemistry |
| Zdroj: | Journal of Structural Chemistry. 41:194-199 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | The density functional method (exchange correlation functional Becke3LYP) is 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 bond demands high activation energy and is unlikely for both themwchemical and photochemical reactions of ozonolysis. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink