![Page 1: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/1.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/2.jpg)
OutlineIntroductionSystems StudiedCalculationsResults and DiscussionsFuture WorkAcknowledgements
![Page 3: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/3.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/4.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/5.jpg)
Acetone
Neutral Radical Cation
![Page 6: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/6.jpg)
Trifluoro Acetone
Neutral Radical Cation
![Page 7: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/7.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/8.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/9.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/10.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/11.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/12.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/13.jpg)
Transition State(Trifluoro Acetone)
![Page 14: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/14.jpg)
Transition State (Acetone)
![Page 15: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/15.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/16.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/17.jpg)
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](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/18.jpg)
CH3CO and CF3CO Radicals
![Page 19: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/19.jpg)
CH3CO Cation
![Page 20: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/20.jpg)
CF3CO Cation
![Page 21: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/21.jpg)
CH3 and CF3 radicals
![Page 22: A look at the dissociation pathways of Acetone and Trifluoro Acetone By Smriti Anand and Muhannad Zamari](https://reader030.vdocuments.us/reader030/viewer/2022032521/56649d565503460f94a35167/html5/thumbnails/22.jpg)
CH3 and CF3 cations