| Autor: |
BABKIN, V. A., ANDREEV, D. S., IGNATOV, A. V., BELOUSOVA, V. S., FOMICHEV, V. T., ARTSIS, M. I., ZAIKOV, G. E. |
| Předmět: |
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| Zdroj: |
Oxidation Communications; 2020, Vol. 43 Issue 1, p24-29, 6p |
| Abstrakt: |
The first quantum-chemical study of the initiation mechanism of propylene in the presence of a complex chloride aluminium catalyst by the ab initio HF/6-311G** method was carried out with optimisation of the geometry in all parameters by a standard gradient method for attacks of the initiating particle on a-carbon monomer atoms. We showed that this reaction is barrier-like and exothermic. The mechanism of initiation is a coordinated process of SN 2-nucleophilic substitution. The energy barrier in the attack of the initiating particle on the a-carbon atom of propylene is 124 kJ/mol, the thermal effect of the reaction equals -49 kJ/mol. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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