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Conformer selective and vibrationally mediated photodissociation dynamics of propanal cation Lei Shen, Myunghwa Kim, Bailin Zhang, Arthur G. Suits Department.

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Presentation on theme: "Conformer selective and vibrationally mediated photodissociation dynamics of propanal cation Lei Shen, Myunghwa Kim, Bailin Zhang, Arthur G. Suits Department."— Presentation transcript:

1 Conformer selective and vibrationally mediated photodissociation dynamics of propanal cation Lei Shen, Myunghwa Kim, Bailin Zhang, Arthur G. Suits Department of Chemistry, Wayne State University

2 Geometric optimization of propanal cation (C 3 H 6 O + ) cis conformer (0.07 o ) gauche conformer (118.9 o ) Gauche form is more stable and energy difference is only about 65 cm -1 in the lowest ionic state with the barrier height, 344 cm -1. Cis form is more stable in both the ground and Rydberg states of neutral propanal. The geometry optimization was performed with B3LYP/6-311++G** by Gaussian 03.

3 Two-photon spectroscopy of the 3s n Rydberg transition of propanal J. Pfab, et al., J. Chem. Soc., Faraday Trans., 1997, 93, 2883 841 cm -1

4 Photoionization of propanal by (2 + 1) REMPI I.P=9.999 ( 0.003) I.P=9.944 M. H. Kim, L. Shen, A. G. Suits, Phys. Chem. Chem. Phys. 8, 2933-2939 (2006)

5 Photofragment (C 3 H 5 O + ) images from the vibrationally and conformationally mediated photodissociation of propanal cation cis origin (53943.9 cm -1 )cis 15 1 (54146.0 cm -1 )cis 15 2 (54349.6 cm -1 )cis 15 3 (54554.8 cm -1 ) gauche origin (54785.3 cm -1 )cis 8 1 (55085.2 cm -1 )cis 6 1 (55307.2 cm -1 )cis 15 4 (54758.8 cm -1 )

6 Conformer specific photodissociation of propanal cation Cis Gauche Total Translational Energy (eV)

7 Potential energy diagram for C 3 H 6 O + M. H. Kim, L. Shen, HL. Tao, T. J. Martinez, A. G. Suits. Science, 315, 1561-1565 (2007)

8 Dynamics on the D 2 state AIMS (ab initio multiple spawning)

9 Dynamics on the dark state (D 1 )

10 Deuterated result CH 3 CD 2 CHO + CH 3 CD 2 CO + + H H loss: CH 3 CDCDHO + CH 3 CDCDO + + H D loss: CH 3 CD 2 CHO + CH 3 CDCDHO + CH 3 CDCHO + + D HL. Tao, L. Shen, M. H. Kim, A. G. Suits, T. J. Martinez (in preparation)

11 Reaction rates on the ground state RRKM simulations:

12 Dynamics on the ground state MOLPRO CAS (5/5)-PT2/6-31G**

13 Photofragment images (C 3 H 5 O + ) with vibrational excitation

14 Mode selective photodissociation dynamics

15 Acknowledgements Wayne State: Stanford: Prof. Arthur G. Suits Prof. Todd J. Martinez Hongli Tao Prof. Myung Hwa Kim Dr. Bailin Zhang

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