A look at the dissociation pathways of Acetone and Trifluoro Acetone

By

Smriti Anand

and

Muhannad Zamari

OutlineIntroductionSystems StudiedCalculationsResults and DiscussionsFuture WorkAcknowledgements

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 CH3 and CH3CO.

CO ????

Trifluoro Acetone Radicals, anions, and cations of CH3, CF3,

CH3CO, CF3CO. CO ????

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

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

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

-190.6

-190.58

-190.56

-190.54

-190.52

-190.5

-190.48

-190.46

-190.44

0 1 2 3 4 5

C-CH3 bond length/ Ao

Ene

rgy/

Ha

rtre

es

Rigid Scan

Relaxed Scan

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

-485.52

-485.5

-485.48

-485.46

-485.44

-485.42

-485.4

-485.38

0 0.5 1 1.5 2 2.5 3 3.5 4 4.5

C-CF3 bond length/ Ao

Ene

rgy/

Har

tree

s

Rigid Scan

Relaxed Scan

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

-485.52

-485.5

-485.48

-485.46

-485.44

-485.42

-485.4

-485.38

-485.36

-485.34

-485.32

0 1 2 3 4 5

C-CH3 bond length/ Ao

Energ

y/

Hart

rees

Rigid scan

Relaxed Scan

Transition State(Trifluoro Acetone)

Transition State (Acetone)

Future Work Trajectory Calculations. Branching ratios of the various

pathways ? CH3COCF3 ---- > COCF3 + CH3

---- > COCH3 + CF3

---- > CH3 + CF3 + CO CH3COCH3 ---- > CH3CO + CH3

---- > CH3 + CH3 + 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)

CH3CO and CF3CO Radicals

CH3CO Cation

CF3CO Cation

CH3 and CF3 radicals

CH3 and CF3 cations