An empirical correction term to density functional theory for the description of the TiCl4-Lewis base complexes

Luigi Cavallo*, Rosalisa Fedele, Giampiero Morini, Jean Marie Ducéré, Andrea Melchior, Andrea Correa, Fabrizio Piemontesi, Marilena Tolazzi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)122-126
Number of pages5
JournalMacromolecular Symposia
Volume260
DOIs
StatePublished - Dec 1 2007

Keywords

  • Density functional theory
  • Heterogeneous catalysis
  • Titration calorimetry
  • Ziegler-natta polymerizations

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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