scholarly journals STUDY OF THE MECHANISM OF CATION POLYMERIZATION n-METHYLSTYROL IN THE PRESENCE OF AN INTEGRATED CATALYST ALUMINUM CHLORIDE - HYDROCHLORIC ACID IN TOLUENE BY AB INITIO METHOD

2020 ◽  
pp. 38-48
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
A. N. Liberovskaya ◽  
V. S. Belousova ◽  
...  
Keyword(s):  
Hydrochloric Acid ◽  
Ab Initio ◽  
Aluminum Chloride ◽  
Cationic Polymerization ◽  
Stoichiometric Composition ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ab Initio Method ◽  
Complex Catalyst ◽  
First Time

For the first time, a quantum-chemical study of the mechanism of initiation of the cationic polymerization monomer of p-methylstyrene in the presence of a complex catalyst of aluminum chloride - hydrochloric acid in toluene with a stoichiometric composition of 1:1:1 by the ab initio method with the reaction coordinate RC1-H20 was performed. The reaction is exothermic . The activation energy of the reaction is 14 kJ/mol, and the thermal effect is -110 kJ/mol.

scholarly journals ENERGY OF THE INITIATION REACTION OF CATIONIC POLYMERIZATION OF 2-METHYLPENTENE-1 IN THE PRESENCE OF AQUACOMPLEX OF ETHYLALUMINUM CHLORIDE AND HEPTANE

2021 ◽  
pp. 39-45
Author(s):  
V. A. Babkin ◽  
D. S. Andreev ◽  
A. V. Ignatov ◽  
E. S. Titova ◽  
V. T. Fomichev ◽  
...  
Keyword(s):  
Ab Initio ◽  
Cationic Polymerization ◽  
Energy Barrier ◽  
Stoichiometric Composition ◽  
Complex Catalyst ◽  
Initiation Mechanism ◽  
Initiation Reaction

The ab initio 3.21G method was used to study the initiation mechanism of 2-methylpentene-1 under the action of a complex catalyst AlClCH - HO in heptane of stoichiometric composition 1:1:1:1. The energetics of this reaction is estimated, the values of its energy barrier and enthalpy are obtained.

Electron capture phosphoranyl radicals in x‐irradiated diphosphine disulfides. A single crystal ESR and ab initio quantum chemical study

1986 ◽  
Vol 84 (7) ◽  
pp. 3694-3708 ◽  
Author(s):  
René A. J. Janssen ◽  
Max H. W. Sonnemans ◽  
Henk M. Buck
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Electron Capture ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)

2009 ◽  
Vol 50 (1) ◽  
pp. 27-33 ◽  
Author(s):  
E. Yu. Larionova ◽  
N. M. Vitkovskaya ◽  
V. B. Kobychev ◽  
N. V. Kaempf ◽  
A. D. Skitnevskaya ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Formation ◽  
Dmso System

Ab initio quantum chemical study of the structure and vibrational spectra of the vinylene carbonate molecule

1986 ◽  
Vol 90 (24) ◽  
pp. 6420-6424 ◽  
Author(s):  
G. Banhegyi ◽  
Janos Angyan ◽  
Raymond A. Poirier
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Vinylene Carbonate
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