| Autor: |
BABKIN, V. A., KOZHUHOVA, A. V., VASHUTA, YU. A., ANDREEV, D. S., IGNATOV, A. V., CHULKOVA, A. V., KNYAZEV, A. P., RAKHIMOV, A. I., PROCHUKHAN, K. YU., BELOUSOVA, V. S., FOMICHEV, V. T., ARTSIS, M. I., ZAIKOV, G. E. |
| Předmět: |
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| Zdroj: |
Oxidation Communications; 2019, Vol. 42 Issue 3, p275-281, 7p |
| Abstrakt: |
The first quantum-chemical study of the initiation mechanism of 4-methylpentene-1 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 α-carbon monomer atoms. We showed that these reactions are 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 α-carbon atom of 4-methylpentene-1 is 94 kJ/mol, the thermal effect of the reaction equals 52 kJ/mol. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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