Molecular Dynamics Movies

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Sample Movie

Sample Movie (Quicktime 150K) Try this sample movie to see what our MD animations are about or to test your movie player.

Brookhart's Ethylene Polymerization Catalyst

A combined DFT and molecular mechanics study of Brookhart's Ni(II) diimine ethylene polymerization catalyst. Details of the simulation can be found in: Deng, L.; Woo, T.K.; Cavallo, L.; Margl, P.; Ziegler, T. J. Am. Chem. Soc. Submitted. Included in this presentation is some of our most recent work on a combined ab initio molecular dynamics and molecular mechanics method which has not been published.

QM/MM study of Brookhart catalyst (presentation) (Quicktime 1.9 MB)

Bis-Cyclopentadienyl Zirconium Multimedia Presentations

Bis-Cyclopentadienyl Zirconium Simulations (Cp2ZrR+) - an olefin polymerization catalyst. Details of the simulation are published in: Margl, P.; Lohrenz, J.C.W.; Blochl, P.; Ziegler, T. J. Am. Chem. Soc. 1996,118,4434.

Frontside Insertion (presentation) (Quicktime 2.5 MB)
Hydrogen Exchange (presentation) (Quicktime 2.1 MB)
Backside Insertion (presentation) (Quicktime 2.1 MB)

Ti Constrained Geometry Catalyst Movies

(CpSiNR)Ti-R⁺- an olefin polymerization catalyst.

Details of the resting state and insertion simulation are published in Woo, T.K.; Margl, P.; Lohrenz, J.C.W.; Blochl, P.; Ziegler, T. J. Am. Chem. Soc. 1996,118,13021.

Ti-alkyl resting state(Quicktime 1.9 MB)

Olefin insertion (Quicktime 6.8 MB)

Details of these simulations can be found in: Woo, T.K.; Margl, P.; Blochl, P.; Ziegler, T. Organometallics in press.

termination processes
Beta-hydrogen transfer to the monomer(Quicktime 2.7 MB)
Beta-hydride elimination (Quicktime 1.4 MB)
Olefin sigma-bond metathesis (Quicktime 2.7 MB)

long chain branching
Alkyl sigma bond metathesis (frontside) (Quicktime 3.9 MB)-
Alkyl sigma bond metathesis (Backside) (Quicktime 3.5 MB)

Carbonylation Movies

Aldehyde Elimination (Quicktime 1.5 MB)

Reductive Elimination of Acetaldelyele from the catalyst in the final step of methane conversion

CH Activation (Quicktime 1.3 MB)

Introduction to our work on methane activation. The movie shows the initial C-H activation step

CH Elimination (Quicktime 1.7 MB)

Abortive CH4 elimination may folow the C-H activation step.

CO migration (Quicktime 1.9 MB)

Movie of the wip rotory insertion of CO into the Ph-CH5 bond

Alcohol Oxidation Movies

Alcohol Oxidation (Quicktime 770K)