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- Title
ON THE MECHANISM OF CATIONIC POLYMERISATION OF p-ISOPROPYLSTYRENE IN THE PRESENCE OF A COMPLEX CATALYST BORON FLUORIDE--WATER.
- Authors
BABKIN, V. A.; ANDREEV, D. S.; IGNATOV, A. V.; LISINA, L. M.; BELOUSOVA, V. S.; FOMICHEV, V. T.; PROCHUKHAN, K. YU.; ARTSIS, M. I.; ZAIKOV, G. E.
- Abstract
The first quantum-chemical study of the initiation mechanism of p-isopropylstyrene in the presence of a complex boron fluoride catalyst by the classical ab initio method in the 6-311G** basis 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. It is shown that these reactions are barrier-like and exothermic. The mechanism of initiation is a coordinated process of SN²-nucleophilic substitution. The energy barrier in the attack of the initiating particle on the α-carbon atom of p-methylstyrene is197 kJ/mol, the thermal effect of the reaction equals 31 kJ/mol.
- Subjects
ADDITION polymerization; CATALYSTS; BORON trifluoride; WATER; AB initio quantum chemistry methods
- Publication
Oxidation Communications, 2019, Vol 42, Issue 1, p56
- ISSN
0209-4541
- Publication type
Article