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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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| Authors: | Ghambarian Mehdi Ghashghaee Mohammad Azizi Zahra Balar Mahboobeh |
| Affiliation: | 1.Gas Conversion Department, Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute, P.O. Box 14975-112, Tehran, Iran ;2.Faculty of Petrochemicals, Iran Polymer and Petrochemical Institute, P.O. Box 14975-112, Tehran, Iran ;3.Department of Chemistry, Karaj Branch, Islamic Azad University, P.O. Box 31485-313, Karaj, Iran ; |
| Abstract: | Structural Chemistry - 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... |
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