Relation between topology and stability of bent titanocenes

J Mol Model. 2013 Aug;19(8):2955-64. doi: 10.1007/s00894-013-1817-9. Epub 2013 Apr 5.

Abstract

Bent metallocenes are a class of organometallic compounds that are widely used as catalysts in olefin polymerization procedures. We found a linear relation between the relative stability of bent titanocenes and the average delocalization index (DI) for Ti-C (from the cyclopentadienyl ring) atomic pairs within the evaluated compounds. As a consequence, the stability of the bent titanocenes can be estimated from their topologies. However, secondary interactions between the ligands of some of the bent titanocenes reduce the coefficient of determination for the average DI-stability relation.

Publication types

  • Research Support, Non-U.S. Gov't