a look at the dissociation pathways of acetone and trifluoro acetone
DESCRIPTION
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 - PowerPoint PPT PresentationTRANSCRIPT
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