Calculation of interaction mechanism for complex catalyst HF-BF3 with p-methylstyrene in toluene with stoichiometric composition 1:1:1 by AB INITIO method

2021 ◽  
pp. 3-4
Author(s):  
Alexandr Rakhimov
Keyword(s):  
Ab Initio ◽  
Stoichiometric Composition ◽  
Interaction Mechanism ◽  
Ab Initio Method ◽  
Complex Catalyst

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.

Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

1994 ◽  
Vol 05 (02) ◽  
pp. 299-301
Author(s):  
Lin Libin ◽  
Zheng Xiangyin
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Matrix Method ◽  
Cluster Model ◽  
Normal Modes ◽  
Vibrational Frequencies ◽  
Ab Initio Method ◽  
Environment Factor ◽  
Factor Α ◽  
Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

Comparative Study of Li, Na, and K Adsorptions on Graphite by Using ab Initio Method

Langmuir ◽  
2004 ◽  
Vol 20 (24) ◽  
pp. 10751-10755 ◽  
Author(s):  
Z. H. Zhu ◽  
G. Q. Lu
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Ab Initio Method

Study on IR Spectral Parameters of NO by Ab Initio Method

2021 ◽  
Vol 41 (2) ◽  
pp. 0230001
Author(s):  
杨全顺 Yang Quanshun ◽  
江涛 Jiang Tao ◽  
李辉 Li Hui ◽  
高铁锁 Gao Tiesuo
Keyword(s):  
Ab Initio ◽  
Ab Initio Method ◽  
Spectral Parameters
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