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- Title
QUANTUM CHEMICAL INVESTIGATION OF THE INITIATION MECHANISM OF THE CATIONIC POLYMERISATION OF 4-METHYLPENTENE-1 WITH CHLORIDE--ALUMINUM AQUACOMPLEX.
- Authors
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.
- Abstract
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.
- Subjects
POLYMERIZATION; ACTIVATION energy; ALUMINUM; MONOMERS; CHLORIDES
- Publication
Oxidation Communications, 2019, Vol 42, Issue 3, p275
- ISSN
0209-4541
- Publication type
Article