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 transcript:

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

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/ G** by Gaussian 03.

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

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, (2006)

Photofragment (C 3 H 5 O + ) images from the vibrationally and conformationally mediated photodissociation of propanal cation cis origin ( cm -1 )cis 15 1 ( cm -1 )cis 15 2 ( cm -1 )cis 15 3 ( cm -1 ) gauche origin ( cm -1 )cis 8 1 ( cm -1 )cis 6 1 ( cm -1 )cis 15 4 ( cm -1 )

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

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

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

Dynamics on the dark state (D 1 )

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)

Reaction rates on the ground state RRKM simulations:

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

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

Mode selective photodissociation dynamics

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