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

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

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

A look at the dissociation pathways of Acetone and Trifluoro Acetone

By

Smriti Anand

and

Muhannad Zamari

Page 2: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

OutlineIntroductionSystems StudiedCalculationsResults and DiscussionsFuture WorkAcknowledgements

Page 3: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Introduction Previous Work

Dissociation of molecules in an intense laser field

What is our interest? Other fragments ?????

Pathways for the dissociation ???

Page 4: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Systems of Interest Molecules studied:

Acetone

Trifluoro Acetone

Page 5: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Acetone

Neutral Radical Cation

Page 6: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Trifluoro Acetone

Neutral Radical Cation

Page 7: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Possible fragments ??? Acetone:

Radicals, anions, and cations of CH3 and CH3CO.

CO ????

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

CH3CO, CF3CO. CO ????

Page 8: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

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

Page 9: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

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

Page 10: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

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

Page 11: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

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

Page 12: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

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

Page 13: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Transition State(Trifluoro Acetone)

Page 14: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Transition State (Acetone)

Page 15: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Future Work Trajectory Calculations. Branching ratios of the various

pathways ? CH3COCF3 ---- > COCF3 + CH3

---- > COCH3 + CF3

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

---- > CH3 + CH3 + CO

Page 16: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Future Work Other fragments ??? Possibility of Rearrangement ?? Further studies at a higher level of

theory Study other molecules.

Page 17: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

Acknowledgments Thanks to:

Dr. Schlegel Dr. Levis Noel Moore (Levis Group) Xiaosong Li (Schlegel Group)

Page 18: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

CH3CO and CF3CO Radicals

Page 19: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

CH3CO Cation

Page 20: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

CF3CO Cation

Page 21: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

CH3 and CF3 radicals

Page 22: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari

CH3 and CF3 cations