2011 Spring Meeting & 7th Global Congress on Process Safety

(28d) Studies of Structural and Electronic Properties of Polyethyelene Glycol-Polystyrene-Palladium Complex

Author

Dodi Heryadi - Presenter, King Abdullah University of Science and Technology


This study presents an investigation into orientation of polyethyelene glycol, polystyrene, and palladium inside water. Molecular mechanics, semi-empirical and ab initio studies are utilized to further understand the structural and electronic properties of this complex. The solvent model employed in this work is the polarizable continuum model (PCM).  The results show the potential in designing palladium catalysts with enhanced reactivity.