Calorimetric and computational investigation on the interaction of TiCl4 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 TiCl4/donor binding energies with reasonable accuracy.

An Empirical Correction Term to Density Functional Theory for the Description of the TiCl4-Lewis Base Complexes

FEDELE, Rosalisa;MELCHIOR, Andrea;TOLAZZI, Marilena
2008

Abstract

Calorimetric and computational investigation on the interaction of TiCl4 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 TiCl4/donor binding energies with reasonable accuracy.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11390/879854
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