1 / 22

A look at the dissociation pathways of Acetone and Trifluoro Acetone

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

bree
Télécharger la présentation

A look at the dissociation pathways of Acetone and Trifluoro Acetone

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related