Free energy profiles for monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts : a constraint ab initio molecular dynamics study

Density functional theory together with Car-Parrinello ab initio molecular dynamics simulation has been used to investigate the free energy profiles (FEP) of monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts. The FEPs along the reaction coordinates at 300 K were determined dir...

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Veröffentlicht in:	Journal of computational chemistry. - 1984. - 28(2007), 2 vom: 30. Jan., Seite 513-8
1. Verfasser:	Yang, Sheng-Yong (VerfasserIn)
Weitere Verfasser:	Xiang, Ming-Li, Chen, Li-Juan, Xie, Guo-Bin, Shi, Bing, Wei, Yu-Quan, Ziegler, Tom
Format:	Aufsatz
Sprache:	English
Veröffentlicht:	2007
Zugriff auf das übergeordnete Werk:	Journal of computational chemistry
Schlagworte:	Journal Article Research Support, Non-U.S. Gov't Alkenes Ethylenes Organometallic Compounds Polyethylene 9002-88-4 ethylene 91GW059KN7