01734nas a2200217   4500008004100000022001400041245011900055210006900174260007700243300001400320520087400334653002601208653003601234653002801270653001401298653001301312100001901325700002701344700001701371856012801388       2014                        eng d  a1434-194800aNature of the active site in ziegler-natta olefin polymerization catalysis systems - a computational investigation0 aNature of the active site in zieglernatta olefin polymerization   aBOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcOCT  a5063-50763 a<p>Pull quantum chemical calculations with density functional theory (DET) show that a principal role of donors in Ziegler-Nana (ZN) oh-din polymerization catalysts is to coordinate to the metal center at the active sites on the MgCl2 surface. Thereby, the behavior of the catalyst is modulated to favor insertion over termination and, thus, polymerization occurs. This is shown to be true for a range of different donors. The calculations indicate that active sites that feature anionic chloride ligands at the titanium center (the conventional model for the active site) would lead to lower-molecular-weight riolymers. If an -OC2H5 group were present instead of a chloride ligand, the active site would much more effectively produce long chain polymers. Therefore, the current work provides important new insights into the nature of the ZN polymerization process.</p>10aAlkene polymerization10aDensity functional calculations10aheterogeneous catalysis10aInsertion10aPolymers1 aKumawat, Jugal1 aGupta, Virendra, Kumar1 aVanka, Kumar  uhttps://library.ncl.res.in/content/nature-active-site-ziegler-natta-olefin-polymerization-catalysis-systems-computational-0