KINETIC STUDY OF REACTION BETWEEN ALLYL COMPOUNDS OF MG AND ETHYLENE: COMPUTATIONAL INVESTIGATION

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RAJAEIAN ELAHE; TAHERPOUR AVAT (ARMAN)

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Journal Paper

Paper Information

Journal: Iranian Journal of Chemistry and Chemical Engineering Year:2017 | Volume:36 | Issue:2 Page(s): 7-15

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Title

KINETIC STUDY OF REACTION BETWEEN ALLYL COMPOUNDS OF MG AND ETHYLENE: COMPUTATIONAL INVESTIGATION

Author(s)

RAJAEIAN ELAHE | TAHERPOUR AVAT (ARMAN) | Issue Writer Certificate

Keywords

ALLYL COMPOUNDS

ORGANOMETAL MOLECULES

DENSITY FUNCTION THEORY

MOLLER PLESSET

AB INITIO CALCULATIONS

MOLECULAR MODELING.

Abstract

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 rasing the HOMO or LUMO energies and decreasing the HOMO-LUMO energy gap.

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APA: Copy

RAJAEIAN, ELAHE, & TAHERPOUR, AVAT (ARMAN). (2017). KINETIC STUDY OF REACTION BETWEEN ALLYL COMPOUNDS OF MG AND ETHYLENE: COMPUTATIONAL INVESTIGATION. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), 36(2), 7-15. SID. https://sid.ir/paper/682412/en

Vancouver: Copy

RAJAEIAN ELAHE, TAHERPOUR AVAT (ARMAN). KINETIC STUDY OF REACTION BETWEEN ALLYL COMPOUNDS OF MG AND ETHYLENE: COMPUTATIONAL INVESTIGATION. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE)[Internet]. 2017;36(2):7-15. Available from: https://sid.ir/paper/682412/en

IEEE: Copy

ELAHE RAJAEIAN, and AVAT (ARMAN) TAHERPOUR, “KINETIC STUDY OF REACTION BETWEEN ALLYL COMPOUNDS OF MG AND ETHYLENE: COMPUTATIONAL INVESTIGATION,” IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), vol. 36, no. 2, pp. 7–15, 2017, [Online]. Available: https://sid.ir/paper/682412/en

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