Title of article
Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation
Author/Authors
Rajaeian, Elahe Department of Chemistry - Faculty of Science - East Tehran Branch - Islamic Azad University - Tehran , Taherpour, Avat Department of Organic Chemistry - Razi University - Kermanshah
Pages
9
From page
7
To page
15
Abstract
The reactions of propenyl magnesium halides with ethylene was studied using Ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP, and MP2 with 6-31G* basis set. The comparison of the thermodynamic and kinetic data of the reactions showed that the chemical affinity of reactants increases by increasing the bond length of Mg-X in three methods. Also The results showed reactions would accelerate as increasing the size of the halogen, by lowering or raising the HOMO or LUMO energies and decreasing the HOMO-LUMO energy gap
Keywords
Molecular modeling , Moller blessed , Ab initio calculations , Density functional theory , Organometal molecules , Allyl compounds
Journal title
Astroparticle Physics
Serial Year
2017
Record number
2429068
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