A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari.

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Presentation transcript:

A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Outline Introduction Systems Studied Calculations Results and Discussions Future Work Acknowledgements

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

Systems of Interest Molecules studied: Acetone Trifluoro Acetone

Acetone Neutral Radical Cation

Trifluoro Acetone Neutral Radical Cation

Possible fragments ??? Acetone: Radicals, anions, and cations of CH 3 and CH 3 CO. CO ???? Trifluoro Acetone Radicals, anions, and cations of CH 3, CF 3, CH 3 CO, CF 3 CO. CO ????

Energetics (Neutral molecule) at HF/3-21G

Energetics (Radical cation) at HF/3-21G

Rigid Vs Relaxed Scan along C-CH 3 in Acetone at HF/3-21G

Rigid Vs Relaxed Scan along C-CF 3 bond in Trifluoro Acetone at HF/3-21G

Rigid Vs Relaxed Scan along C-CH 3 bond in Trifluoro Acetone at HF/3-21G

Transition State (Trifluoro Acetone)

Transition State (Acetone)

Future Work Trajectory Calculations. Branching ratios of the various pathways ? CH 3 COCF > COCF 3 + CH > COCH 3 + CF > CH 3 + CF 3 + CO CH 3 COCH > CH 3 CO + CH > CH 3 + CH 3 + CO

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

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

CH 3 CO and CF 3 CO Radicals

CH 3 CO Cation

CF 3 CO Cation

CH3 and CF3 radicals

CH3 and CF3 cations