Zirconocene β-Hydrogen Transfer with HOMO Isosurface
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0:34
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which program did you use to generate the animation? and what kind of simulation for the trajectory of the MOs??
alchemist6868 3 years ago
A gopenmol script was used to plot the structures and orbital isosurface from a turbomole calculation. See Rowley, C.N., Woo, T.K. Reaction Dynamics of β-Hydrogen Transfer in the Zirconocene Olefin Polymerization Catalyst: A DFT Path Sampling Study. Organometallics. 27(24), 6405-6407, 2008 for trajectory generation details.
cnrowley 3 years ago