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Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective

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Abstract

Nanocluster models were investigated to explore the diversity of metallacycle intermediates for ethylene dimerization over NiMCM-41 at B3LYP/6-311+G* and M06/Def2-TZVP. The thermodynamic favorability of the formation of matallacycle with respect to the ring size of silica varied in the sequence of 6T < 3T < 2T < 5T < 4T in terms of Gibbs free energy (ranging from − 10.01 to 16.66 kcal/mol at B3LYP/6-311+G*). The reaction cycle faced lower barriers on 3T and 2T clusters, however. The formation of the intermediate and π complexation of 1-butene led to positive total charges on the hydrocarbon segment of the complex, being maximized on four-membered sites and minimized on two-membered ones. Further insights are also provided with QTAIM, frontier orbital, and FTIR analyses.

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Authors and Affiliations

  1. Gas Conversion Department, Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute, P.O. Box 14975-112, Tehran, Iran

    Mehdi Ghambarian

  2. Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute, P.O. Box 14975-112, Tehran, Iran

    Mohammad Ghashghaee

  3. Department of Chemistry, Karaj Branch, Islamic Azad University, P.O. Box 31485-313, Karaj, Iran

    Zahra Azizi & Mahboobeh Balar

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  1. Mehdi Ghambarian
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  2. Mohammad Ghashghaee
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  3. Zahra Azizi
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Ghambarian, M., Ghashghaee, M., Azizi, Z. et al. Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective. Struct Chem 30, 137–150 (2019). https://doi.org/10.1007/s11224-018-1184-3

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