A look at the dissociation pathways of Acetone and Trifluoro Acetone

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A look at the dissociation pathways of Acetone
and Trifluoro Acetone

• By
• Smriti Anand
• and
• Muhannad Zamari

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Outline

• Introduction
• Systems Studied
• Calculations
• Results and Discussions
• Future Work
• Acknowledgements

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Introduction

• Previous Work
• Dissociation of molecules in an intense laser
  field
• What is our interest?
• Other fragments ?????
• Pathways for the dissociation ???

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Systems of Interest

• Molecules studied
• Acetone
• Trifluoro Acetone

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Acetone

• Neutral
• Radical Cation

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Trifluoro Acetone

• Neutral
• Radical Cation

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Possible fragments ???

• Acetone
• Radicals, anions, and cations of CH3 and CH3CO.
• CO ????
• Trifluoro Acetone
• Radicals, anions, and cations of CH3, CF3, CH3CO,
  CF3CO.
• CO ????

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Energetics (Neutral molecule) at HF/3-21G
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Energetics (Radical cation)at HF/3-21G
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Rigid Vs Relaxed Scan along C-CH3 in Acetone at
HF/3-21G
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Rigid Vs Relaxed Scan along C-CF3 bond in
Trifluoro Acetone at HF/3-21G
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Rigid Vs Relaxed Scan along C-CH3 bond in
Trifluoro Acetone at HF/3-21G
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Transition State(Trifluoro Acetone)
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Transition State (Acetone)
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Future Work

• Trajectory Calculations.
• Branching ratios of the various pathways ?
• CH3COCF3 ---- gt COCF3 CH3
• ---- gt COCH3 CF3
• ---- gt CH3 CF3 CO
• CH3COCH3 ---- gt CH3CO CH3
• ---- gt CH3 CH3 CO

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Future Work

• Other fragments ???
• Possibility of Rearrangement ??
• Further studies at a higher level of theory
  
• Study other molecules.

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Acknowledgments

• Thanks to
• Dr. Schlegel
• Dr. Levis
• Noel Moore (Levis Group)
• Xiaosong Li (Schlegel Group)

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CH3CO and CF3CO Radicals
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CH3CO Cation
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CF3CO Cation
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CH3 and CF3 radicals
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CH3 and CF3 cations