Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation
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زبان مدرک
Englishچکیده
The reactions of propenyl magnesium halides with ethylene were 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 size of the halogen, by lowering or raising the HOMO or LUMO energies and decreasing the HOMO-LUMO energy gap.
کلید واژگان
Allyl compoundsOrganometal molecules
Density function theory
Moller plesset
ab initio calculations
Molecular modeling
Catalysts, Kinetics, Reactor
Computational Chemistry
Organic Chemistry
شماره نشریه
2تاریخ نشر
2017-05-011396-02-11
ناشر
Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRسازمان پدید آورنده
Department of Chemistry Faculty of Science, East Tehran Branch, Islamic Azad University, P.O Bax 33955-163 Tehran, I.R. IRANDepartment of Organic Chemistry, Razi University, P.O. Box 67149-67346 Kermanshah, I.R. IRAN
