ChemInform Abstract: Unimolecular Thermal Decomposition of Ethyl Vinyl Ether and the Consecutive Thermal Reaction of the Intermediary Product Acetaldehyde: Shock Wave Experiment and ab initio Calculation

ChemInform ◽  
2010 ◽  
Vol 22 (16) ◽  
pp. no-no
Author(s):  
K. SHIMOFUJI ◽  
K. SAITO ◽  
A. IMAMURA
Keyword(s):  
Shock Wave ◽  
Thermal Decomposition ◽  
Ab Initio ◽  
Vinyl Ether ◽  
Ab Initio Calculation ◽  
Thermal Reaction ◽  
Ethyl Vinyl Ether ◽  
Ethyl Vinyl ◽  
Intermediary Product ◽  
Shock Wave Experiment

scholarly journals QUANTUM MECHANICAL STUDIES OF THE KINETICS, MECHANISMS AND THERMODYNAMICS OF THE GAS-PHASE THERMAL DECOMPOSITION OF ETHYLVINYL ETHER

2013 ◽  
Vol 21 (21) ◽  
pp. 41-60
Author(s):  
I. Ajibade ADEJORO ◽  
O. Olubunmi ADEBOYE
Keyword(s):  
Thermal Decomposition ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Method ◽  
Empirical Method ◽  
Ethyl Vinyl Ether ◽  
Ethyl Vinyl ◽  
Exponential Factor ◽  
Parameterized Model ◽  
Semi Empirical

The thermal decomposition of Ethyl Vinyl Ether was studied using Austin Model (AMI), Re-parameterized Austin Model (RMI), Parameterized Model 3 (PM#) and Modified Neglect of Diatomic Overlap (MNDO) Hamiltonian in the Semi-Empirical method, Hartree-Foch at 3-21G,6-31G*, 6-31G** level, and Density Functional method with Becke 3 Lee Yang Parr (B3LYP), 6-31G* in the Ab-initio method of calculation in Spartan '10. The geometric properties such as the bond length, dihedral, bond angles, heat of formation, atomic charges, and vibrational frequencies were obtained. The data were used to calculate the change in enthalpy delta H, entropy deltaS, free energy delta G, pre-exponential factor A, Rate, K at 624K, and the variation of rate, K with temperatures at 498K - 773K at temperature interval of 25K. It was observed that the values obtained are in good agreement with experimental values for both semi-empirical and ab-initio methods and according to Arrhenius Theory, calculated rate K, increases with an increase in temperature.

Ethyl Vinyl Ether

1955 ◽  
Vol 34 (4) ◽  
pp. 235???240 ◽  
Author(s):  
Max S. Sadove ◽  
Gordon M. Wyant ◽  
John O. Cletcher
Keyword(s):  
Vinyl Ether ◽  
Ethyl Vinyl Ether ◽  
Ethyl Vinyl
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