Conformationally selective photodissociation dynamics of propanal cation

Journal of Chemical Physics

Volumn 134, Issue 5, 2011, Pages

  Tao, Hongli ^a,b   Shen, Lei ^c   Kim, Myung Hwa ^d   Suits, Arthur G ^c   Martinez, Todd J ^a,b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c WAYNE STATE UNIVERSITY   (United States)

^d Ewha Womans University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BRANCHING RATIO; CONICAL INTERSECTION; DARK STATE; DISSOCIATION DYNAMICS; DISSOCIATION MECHANISMS; DISSOCIATION PRODUCTS; ENERGY SURFACE; EXPERIMENTAL EVIDENCE; FRANCK-CONDON POINT; GAUCHE CONFORMER; PHOTODISSOCIATION DYNAMICS; PROPANAL; RICE-RAMSPERGER-KASSEL-MARCUS; SLICE IMAGING; TWO CHANNEL; ULTRAFAST QUENCHING;

DEUTERIUM; EXPERIMENTS; GROUND STATE; ISOMERS; PHOTODISSOCIATION; PHOTOEXCITATION; POPULATION STATISTICS; POSITIVE IONS; QUANTUM CHEMISTRY; REACTION RATES;

EXCITED STATES;

ALDEHYDE; CATION; DEUTERIUM; PROPIONALDEHYDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; PHOTOCHEMISTRY; QUANTUM THEORY;

ALDEHYDES; CATIONS; DEUTERIUM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOTOCHEMICAL PROCESSES; QUANTUM THEORY;

EID: 79951529872     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3540659     Document Type: Article

References (39)

1. L. Khriachtchev, E. Macuas, M. Pettersson, and M. Rasanen, J. Am. Chem. Soc. 124, 10994 (2002). 10.1021/ja0269791 (Pubitemid 35025655)
2. S. T. Park, S. K. Kim, and M. S. Kim, Nature (London) 415, 306 (2002). 10.1038/415306a (Pubitemid 34087549)
3. T. A. A. Oliver, G. A. King, and M. N. R. Ashfold, J. Chem. Sci. 1, 89 (2010). 10.1039/c0sc00119h
4. D. Shemesh and R. B. Gerber, J. Chem. Phys. 122, 241104 (2005). 10.1063/1.1937407 (Pubitemid 41012615)
5. M. H. Kim, L. Shen, H. Tao, T. J. Martinez, and A. G. Suits, Science 315, 1561 (2007). 10.1126/science.1136453 (Pubitemid 46449469)
6. S. L. Anderson, Adv. Chem. Phys. 82, 177 (1992). 10.1002/SERIES2007
7. M. N. R. Ashfold, N. H. Nahler, A. J. Orr-Ewing, O. P. J. Vieuxmaire, R. L. Toomes, T. N. Kitsopoulos, I. A. Garcia, D. A. Chestakov, S.-M. Wu, and D. H. Parker, Phys. Chem. Chem. Phys. 8, 26 (2006). 10.1039/b509304j
8. M. Ben-Nun and T. J. Martinez, Adv. Chem. Phys. 121, 439 (2002). 10.1002/0471264318
9. T. Baer and W. L. Hase, Unimolecular Reaction Dynamics: Theory and Experiments. (Oxford University Press, New York, 1996).
10. T. Baer and P. M. Mayer, J. Am. Soc. Mass Spectrom. 8, 103 (1997). 10.1016/S1044-0305(96)00212-7 (Pubitemid 27044817)
11. C. C. Van De Sande and F. W. McLafferty, J. Am. Chem. Soc. 97, 4617 (1975). 10.1021/ja00849a025
12. C. E. Hudson and D. J. McAdoo, Org. Mass Spectrom. 17, 366 (1982). 10.1002/(ISSN)1096-9888
13. C. E. Hudson and D. J. McAdoo, Org. Mass Spectrom. 19, 1 (1984). 10.1002/(ISSN)1096-9888
14. J. C. Traeger, Org. Mass Spectrom. 20, 223 (1985). 10.1002/(ISSN)1096- 9888
15. W. J. Bouma, J. K. Macleod, and L. Radom, J. Am. Chem. Soc. 102, 2246 (1980). 10.1021/ja00527a018
16. G. Bouchoux, A. Luna, and J. Tortajada, Int. J. Mass Spectrom. Ion Process. 167/168, 353 (1997). 10.1016/S0168-1176(97)00084-0
17. M. J. Polce and C. Wesdemiotis, J. Am. Soc. Mass Spectrom. 7, 573 (1996). 10.1016/1044-0305(96)00053-0
18. B. D. Leskiw, M. H. Kim, G. E. Hall, and A. G. Suits, Rev. Sci. Instrum. 76, 104101 (2005). 10.1063/1.2075167 (Pubitemid 41545703)
19. W. Li, S. D. Chambreau, S. A. Lahankar, and A. G. Suits, Rev. Sci. Instrum. 76, 063106 (2005). 10.1063/1.1921671 (Pubitemid 40834031)
20. E. J. Heller, J. Chem Phys. 62, 1544 (1975). 10.1063/1.430620
21. E. J. Heller, J. Chem Phys. 75, 2923 (1981). 10.1063/1.442382
22. M. Ben-Nun and T. J. Martinez, J. Chem. Phys. 108, 7244 (1998). 10.1063/1.476142
23. S. Yang, J. D. Coe, B. Kaduk, and T. J. Martinez, J. Chem Phys. 130, 134113 (2009). 10.1063/1.3103930
24. A. L. Thompson, C. Punwong, and T. J. Martinez, Chem. Phys. 370, 70 (2010). 10.1016/j.chemphys.2010.03.020
25. B. O. Roos, Acc. Chem. Res. 32, 137 (1999). 10.1021/ar960091y
26. H.-J. Werner and P. J. Knowles, J. Chem Phys. 82, 5053 (1985). 10.1063/1.448627
27. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985). 10.1016/0009-2614(85)80025-7
28. B. O. Roos, Acc. Chem. Res. 32, 137 (1999). 10.1021/ar960091y
29. J. Finley, P. A. Malmqvist, B. O. Roos, and L. Serrano-Andres, Chem. Phys. Lett. 288, 299 (1998). 10.1016/S0009-2614(98)00252-8
30. MOLPRO, a package of ab initio programs, designed by P. J. K. H.-J. Werner, R. Lindh, F. R. Manby, M. Schtz, and others, version 2006. see http://www.molpro.net
31. B. G. Levine, J. D. Coe, A. M. Virshup, and T. J. Martinez, Chem. Phys. 347, 3 (2008). 10.1016/j.chemphys.2008.01.014
32. G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672 (Pubitemid 32076883)
33. M. H. Kim, L. Shen, and A. G. Suits, Phys. Chem. Chem. Phys. 8, 2933 (2006). 10.1039/b603927h
34. Essentially, we are appealing to valence bond arguments here in order to rationalize the possible structures.
35. J. C. Ma and D. A. Dougherty, Chem. Rev. 97, 1303 (1997). 10.1021/cr9603744
36. In a valence bond picture, one could also argue for resonance between the described CH3 CH2 CHO structure and a CH2 CHO CH3 structure stabilized by a three-center bond.
37. C. E. Hudson, D. J. McAdoo, and J. C. Traeger, J. Am. Soc. Mass Spectrom. 13, 1235 (2002). 10.1016/S1044-0305(02)00451-8 (Pubitemid 36880765)
38. See supplementary material at http://dx.doi.org/10.1063/1.3540659 E-JCPSA6-134-044102 E-JCPSA6-134-044102 for coordinates and energies of minima and transition states, as well as reaction rates.
39. J. R. Barker, Int. J. Chem. Kinet. 33, 232 (2001). 10.1002/(ISSN)1097- 4601