The Initiation Mechanism of the Isoolefin Oligomerization Reaction in the Presence of Ethylaluminum Dichloride – Protonodonor Complex Catalysts

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The mechanism of isoolefins initiation in the presence of ethylaluminum dichloride – proton donor (water, phenol, hydrochloric acid) complex catalysts has been studied by ab initio HF.3.21G. The energetics of these reactions was estimated, the values of its activation energy and thermal effects were obtained. It was found that among the studied catalysts, an increase in the activation energy of the reaction of initiation of oligomerization of isoolefins contributes to an increase in the selectivity of the process.

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作者简介

G. Zaikov

Emanuel Institute of Biochemical Physics, Russian Academy of Sciences

Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Moscow

M. Artsis

Emanuel Institute of Biochemical Physics, Russian Academy of Sciences

编辑信件的主要联系方式.
Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Moscow

V. Babkin

Sebryakovo Branch of the Volgograd State Technical University

Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Mikhailovka

D. Andreev

Sebryakovo Branch of the Volgograd State Technical University

Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Mikhailovka

A. Ignatov

Sebryakovo Branch of the Volgograd State Technical University

Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Mikhailovka

D. Zakharov

Sebryakovo Branch of the Volgograd State Technical University

Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Mikhailovka

V. Vovko

Volgograd State Technical University

Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Volgograd

V. Belousova

Sechenov First Moscow State Medical University

Email: chembio@sky.chph.ras.ru
俄罗斯联邦, Moscow

参考

  1. Zaikov G.E., Artsis M.I., Andreev D.S., Ignatov A.V. // Russian Journal of Physical Chemistry B. 2022. V. 16. № 4. P. 606–614.
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  10. Babkin V.A., Andreev D.S., Ignatov A.V., Belousova V.S., Fomichev V.T., Akchurin T.K., Artsis M.I., Zaikov G.E. // Oxidation Communications. 2020. V. 43. № 2. P. 171–176.
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2. Fig. 1. Structure of the initial model of AlCl2C2H5-water (Cα) complex catalyst with 2,3,3-trimethylbutene-1.

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3. Fig. 2. Final atomic-molecular structure of the interaction of the complex catalyst AlCl2C2C2H5-water (Cα) with 2,3,3-trimethylbutene-1 (AC).

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4. Fig. 3. Variation of total energy (ΔE) along the reaction coordinate of the interaction reaction of the complex catalyst AlCl2C2H5-water (Cα) with 2,3,3-trimethylbutene-1.

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5. Fig. 4. Structure of the initial model of AlCl2C2H5-phenol (Cα) complex catalyst with 2,3,3-trimethylbutene-1.

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6. Fig. 5. Final atomic-molecular structure of the interaction of the complex catalyst AlCl2C2C2H5-phenol (Cα) with 2,3,3-trimethylbutene-1 (AC).

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7. Fig. 6. Variation of total energy (ΔE) along the reaction coordinate of the interaction reaction of the complex catalyst AlCl2C2C2H5-phenol (Cα) with 2,3,3-trimethylbutene-1.

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8. Fig. 7. Structure of the initial model of the complex catalyst of AlCl2C2H5-hydrochloric acid (Cα) with 2,3,3-trimethylbutene-1.

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9. Fig. 8. Final atomic-molecular structure of the interaction of the complex catalyst AlCl2C2H5-hydrochloric acid (Cα) with 2,3,3-trimethylbutene-1 (AC).

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10. Fig. 9. Variation of the total energy (E) along the coordinate of the reaction of the interaction of the complex catalyst AlCl2C2H5-hydrochloric acid (Cα) with 2,3,3-trimethylbutene-1.

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