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.

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.

Ab Initio Computation of Thermochemistry and Kinetics in the Oxidation of Gas Phase Silicon Species

1992 ◽  
Vol 282 ◽  
Author(s):  
Michael R. Zachariah ◽  
Wing Tsang
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Reaction Rate ◽  
Rate Theory ◽  
Molecular Orbital Calculations ◽  
Activation Energy Barrier ◽  
Ab Initio Computation ◽  
Oxygen Donor ◽  
Reaction Rate Theory

ABSTRACTAb initio molecular orbital calculations coupled to RRKM reaction rate theory have been conducted on some important reactions involved in the oxidation of silane in a high-temperature/high H2O environment. The results indicate thatH2O acts as an oxygen donor to SiH2 to form H3SiOH or SiH2O. Subsequent reactions involve the formation of (HSiOOH, H2Si(OH)2,:Si(OH)2 or SiO). In turn SiO polymerizes into planar rings, without an activation energy barrier. A list of calculated thermochemical data are also presented for a number of equilibrium species.

Surface Diffusion and Incorporation Process of Adatom in Fe-Al Multilayer System

2006 ◽  
Vol 317-318 ◽  
pp. 411-414 ◽  
Author(s):  
Chi Ho Kim ◽  
In Yong Kang ◽  
Yong Chae Chung
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Energy Barrier ◽  
Energy Gain ◽  
Multilayer System ◽  
Large Energy ◽  
Hollow Site ◽  
Pseudopotential Calculations ◽  
Adsorption Energies

Using the ab initio pseudopotential calculations, the surface diffusion and incorporation process at the interface of Fe-Al multilayer system were quantitatively investigated. The hollow site was most stable adsorption site on both Al (001) and Fe (001) surface. The adsorption energies were 8.62 eV for Fe/Al (001) and 5.30 eV for Al/Fe (001) system. The calculated energy barriers for the surface diffusion of adatom were 0.89 eV and 0.61 eV for each system. The energy barrier for the incorporation of Fe adatom into the Al substrate was calculated to be 0.38 eV and the energy gain of the system was 0.49 eV. However, the Al adatom required relatively large energy barrier, 0.99 eV for the incorporation into the Fe substrate resulting in 0.13 eV increase in total energy of the system.

Bicyclo[2.1.1]hex-1-yl Cation: an Ab Initio Study of the C6H9+ Potential-Energy Surface

1993 ◽  
Vol 46 (8) ◽  
pp. 1301 ◽  
Author(s):  
CH Schiesser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Energy Surface ◽  
Molecular Orbital Theory ◽  
Extensive Investigation ◽  
Ab Initio Study ◽  
Orbital Theory

An extensive investigation of the C6H9+ potential-energy surface by ab initio molecular orbital theory is reported. Calculations at the RHF/6-31G* level of theory predict that the bicyclo[2.1.1]hex-1-yl cation (2b) rearranges to the 3-methylenecyclopentyl cation (7b) with an energy barrier of only 0.3 kJ mol-1. Inclusion of electron correlation in the calculation casts doubt on the gas-phase existence of (2b) which is predicted to rearrange without barrier at the MP2/6-31G* level of theory.

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