An Empirical Correction Term to Density Functional Theory for the Description of the TiCl4-Lewis Base Complexes
| Autor: | Fabrizio Piemontesi, Giampiero Morini, Marilena Tolazzi, Andrea Melchior, Andrea Correa, Rosalisa Fedele, Jean-Marie Ducere, Luigi Cavallo |
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| Přispěvatelé: | Cavallo, Luigi, Fedele, Rosalisa, Morini, Giampiero, Ducéré, Jean-Marie, Melchior, Andrea, Correa, Andrea, Piemontesi, Fabrizio, Tolazzi, Marilena |
| Rok vydání: | 2007 |
| Předmět: |
Materials Chemistry2506 Metals and Alloys
Polymers and Plastic Polymers and Plastics Organic Chemistry Binding energy Thermodynamics Electron donor Ether Condensed Matter Physic Interaction energy Condensed Matter Physics Ziegler-natta polymerization Titration calorimetry Propene Heterogeneous catalysi chemistry.chemical_compound chemistry Polymerization Density functional theory Materials Chemistry Organic chemistry Lewis acids and bases |
| Zdroj: | Macromolecular Symposia. 260:122-126 |
| ISSN: | 1521-3900 1022-1360 |
| Popis: | Calorimetric and computational investigation on the interaction of TiCl 4 with some Lewis bases (esters and ethers) is presented. The bases were chosen for their relevance in heterogeneous Ziegler-Natta polymerization of propene. Comparison of the theoretical data with the calorimetric data indicates that calculations consistently underestimate the experimental binding energies. In light of this consistency, we propose that an empirical correction term added to the theoretical binding energies could represent an empirical solution for the prediction of the TiCl 4 / donor binding energies with reasonable accuracy. |
| Databáze: | OpenAIRE |
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