A look at the dissociation pathways of Acetone and Trifluoro Acetone

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

2. Outline • Introduction • Systems Studied • Calculations • Results and Discussions • Future Work • Acknowledgements

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

4. Systems of Interest • Molecules studied: • Acetone • Trifluoro Acetone

5. Acetone • Neutral • Radical Cation

6. Trifluoro Acetone • Neutral • Radical Cation

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

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

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

10. Rigid Vs Relaxed Scan along C-CH3 in Acetone at HF/3-21G

11. Rigid Vs Relaxed Scan along C-CF3 bond in Trifluoro Acetone at HF/3-21G

12. Rigid Vs Relaxed Scan along C-CH3 bond in Trifluoro Acetone at HF/3-21G

13. Transition State(Trifluoro Acetone)

14. Transition State (Acetone)

15. Future Work • Trajectory Calculations. • Branching ratios of the various pathways ? • CH3COCF3 ---- > COCF3 + CH3 ---- > COCH3 + CF3 ---- > CH3 + CF3 + CO • CH3COCH3 ---- > CH3CO + CH3 ---- > CH3 + CH3 + CO

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

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

18. CH3CO and CF3CO Radicals

19. CH3CO Cation

20. CF3CO Cation

21. CH3 and CF3 radicals

22. CH3 and CF3 cations