Is there a transition state for the insertion of ethylene into the Ziegler-Natta catalyst?

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Is there a transition state for the insertion of
ethylene into the Ziegler-Natta catalyst?

• Amit Aravapalli
• Gary Kapral

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Transition State
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Density Functional Theory

• The idea of expressing the total energy of a
  system as a functional of the total electron
  density.
• In contrast to Hartree Fock method, DFT starts
  with a consideration of the entire electron
  system.
• Total energy is decomposed into three
  contributions Kinetic Energy, Coulomb Energy,
  and Exchange Correlation Energy.

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Density Functional Theory vs. Hartree-Fock

• Both provide structural, energetic, and
  vibrational properties.
• EHFEnuclearEcoreEcoulombEexchange
• EDFTEnuclearEcoreEcoulombEexchange(P)Ecorrel
  ation(P)
• Ef(x,y,z,m)
• Ef(f(x,y,z,m))

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Density Functional Theory vs. Hartree-Fock

• DFT is better because
• DFT enables the prediction of electronic,
  optical, and magnetic properties of condensed
  phases.
• DFT takes electron correlation into account.
• DFT can be used in many different ways which
  leads to efficient methods for particular
  materials.
• DFT performs better than HF at lower costs.

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Ziegler-Natta Polymerization

• What is it?
• Vinyl polymerization
• Transition metal catalyst
• How was it discovered?
• Discovered by Karl Ziegler
• Developed by Giulio Natta

• What do they do?
• High polymerization
• Can be syndiotactic or isotactic

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A look at the catalyst...
MacSpartan Pro
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Animation of Sample Rxn
ZN Link
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Our Transition State

• Our Discovery

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• Special Thanks to Bob Gotwals and Dr. Halpin for
  making this course possible.