DFT and QSAR Studies of Ethylene Polymerization by Zirconocene Catalysts
| Autor: | Riffat Parveen, Thomas R. Cundari, George Rodriguez, Laughlin G. Mccullough, Jarod M. Younker |
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| Rok vydání: | 2019 |
| Předmět: |
Quantitative structure–activity relationship
Ethylene 010405 organic chemistry Ligand General Chemistry 010402 general chemistry 01 natural sciences Combinatorial chemistry Catalysis 0104 chemical sciences chemistry.chemical_compound chemistry Ethylene polymerization Olefin polymerization Density functional theory |
| Zdroj: | ACS Catalysis. 9:9339-9349 |
| ISSN: | 2155-5435 |
| Popis: | A computational study of olefin polymerization has been performed on 51 zirconocene catalysts. The catalysts can be categorized into three classes according to the ligand framework: class I, Cp2ZrC... |
| Databáze: | OpenAIRE |
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