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Transition metal complexes: the role of ligand in the polymerization of olefins and diolefins, experimental studies and theoretical approach

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In the last years transition metal complexes have attracted much interest in the processes of stereospecific polymerization. Polymers with different microstructures (cis-1,4; 1,2; mixed cis-1,4/ 1,2; 1,2; 3,4) and different tacticity (iso- or syndiotactic) [1], [2] were obtained from diolefins (1,3- butadiene, isoprene, 1,3-pentadienes, 1,3-hexadienes) and olefins depending on catalyst used; this means that catalyst structure (metal, type of ligand) strongly affect chemo- and stereoselectivity. The mayor effects of the ligand substitution on the catalysis have been recently reviewed by Ricci et al. [3], [4]. In the present contribution we study several catalytic complexes by quantum chemistry technique based on Density Functional Theory and ab initio molecular dynamics. Preliminary calculations on the optimized structures and the substrate binding energies may help to rationalize the experimental evidences.


[1] B. Pirozzi, R. Napolitano, G. Giusto, S. Esposito and G. Ricci, Macromolecules, 40 (2007) 8962.

[2] B. Pirozzi, R. Napolitano, V. Petraccone and S. Esposito, Macromol. Rapid Commun., 24 (2003) 392.

[3] G. Ricci, A. Sommazzi, F. Masi, M. Ricci, A. Boglia and G. Leone, Coordination Chemistry Reviews, 254 (2010) 661.

[4] G. Ricci, G. Leone, F. Masi and A. Sommazzi, Ferrocene: Compounds, Properties and Applications, Elisabeth S. Phillips Editors (2011) 273.


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