Automated exploration of photolytic channels of HCOOH: Conformational memory via excited-state roaming

Journal of Physical Chemistry Letters

Volumn 3, Issue 14, 2012, Pages 1900-1907

  Maeda, Satoshi ^a   Taketsugu, Tetsuya ^a   Morokuma, Keiji ^b,c  

^a HOKKAIDO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONAL MEMORY; CONICAL INTERSECTION; CRITICAL POINTS; EXCITED SINGLET STATE; INTRAMOLECULAR RECOMBINATION; MINIMUM ENERGY; NEW MECHANISMS; PARTIAL DISSOCIATION; PHOTODISSOCIATION MECHANISM; RADIATIONLESS TRANSITION; REACTION PATHS; REACTION PATHWAYS; TRANSITION STATE;

FORMIC ACID; PHOTOLYSIS; QUANTUM CHEMISTRY;

EXCITED STATES;

EID: 84864060862     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300728q     Document Type: Article

References (39)

1. Park, S. T.; Kim, S. K.; Kim, M. S. Observation of Conformation-Specific Pathways in the Photodissociation of 1-Iodopropane Ions Nature 2002, 415, 306-308
2. Khriachtchev, L.; Macôas, E.; Pettersson, M.; Räsänen, M. Conformational Memory in Photodissociation of Formic Acid J. Am. Chem. Soc. 2002, 124, 10994-10995
3. Kim, M. H.; Shen, L.; Tao, H.; Martinez, T. J.; Suits, A. G. Conformationally Controlled Chemistry: Excited-State Dynamics Dictate Ground-State Reaction Science 2007, 315, 1561-1565
4. Singh, P. C.; Shen, L.; Kim, M. H.; Suits, A. G. Photodissociation and Photoelectron Imaging of Molecular Ions: Probing Multisurface and Multichannel Dynamics Chem. Sci. 2010, 1, 552-560
5. Tao, H.; Shen, L.; Kim, M. H.; Suits, A. G.; Martinez, T. J. Conformationally Selective Photodissociation Dynamics of Propanal Cation J. Chem. Phys. 2011, 134, 054313/1-12
6. He, H.-Y.; Fang, W.-H. A CASSCF/MR-CI Study toward the Understanding of Wavelength-Dependent and Geometrically Memorized Photodissociation of Formic Acid J. Am. Chem. Soc. 2003, 125, 16139-16147
7. Martínez-Núñez, E.; Vázquez, S. A.; Borges, I., Jr.; Rocha, A. B.; Estévez, C. M.; Castillo, J. F.; Aoiz, F. J. On the Conformational Memory in the Photodissociation of Formic Acid J. Phys. Chem. A 2005, 109, 2836-2839
8. Martínez-Núñez, E.; Vázquez, S.; Granucci, G.; Persico, M.; Estevez, C. M. Photodissociation of Formic Acid: A Trajectory Surface Hopping Study Chem. Phys. Lett. 2005, 412, 35-40
9. Pettersson, M.; Macôas, E. M. S.; Khriachtchev, L.; Fausto, R.; Räsänen, M. Conformational Isomerization of Formic Acid by Vibrational Excitation at Energies below the Torsional Barrier J. Am. Chem. Soc. 2003, 125, 4058-4059
10. Xiao, H.-Y.; Maeda, S.; Morokuma, K. Excited State Roaming Dynamics in Photolysis of Nitrate Radical J. Phys. Chem. Lett. 2011, 2, 934-938
11. North, S. W. Roaming in the Dark Nat. Chem 2011, 3, 504-505
12. Townsend, D.; Lahankar, S. A.; Lee, S. K.; Chambreau, S. D.; Suits, A. G.; Zhang, X.; Rheinecker, J.; Harding, L. B.; Bowman, J. M. The Roaming Atom: Straying from the Reaction Path in Formaldehyde Decomposition Science 2004, 306, 1158-1161
13. Herath, N.; Suits, A. G. Roaming Radical Reactions J. Phys. Chem. Lett. 2011, 2, 642-647
14. Bowman, J. M.; Shepler, B. C. Roaming Radicals Annu. Rev. Phys. Chem. 2011, 62, 531-553
15. Harding, L. B.; Klippenstein, S. J. Roaming Radical Pathways for the Decomposition of Alkanes J. Phys. Chem. Lett. 2010, 1, 3016-3020
16. Hause, M. L.; Herath, N.; Zhu, R.; Lin, M. C.; Suits, A. G. Roaming-Mediated Isomerization in the Photodissociation of Nitrobenzene Nat. Chem. 2011, 3, 932-937
17. Jordan, M. J. T.; Kable, S. H. Roaming Reaction Pathways along Excited States Science 2012, 335, 1054-1055
18. 3 Photolysis J. Phys. Chem. Lett. 2010, 1, 2455-2458
19. 3 Radical Photodissociation Dynamics: Characterization of Multiple Reaction Pathways J. Phys. Chem. A 2011, 115, 3218-3226
20. 2 Science 2012, 335, 1075-1078
21. Grubb, M. P.; Warter, M. L.; North, S. W. Stereodynamics of Multistate Roaming Phys. Chem. Chem. Phys. 2012, 14, 6733-6740
22. Ohno, K.; Maeda, S. Automated Exploration of Reaction Channels Phys. Scr. 2008, 78, 058122/1-8
23. Maeda, S.; Morokuma, K. Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms J. Chem. Theory Comput. 2011, 7, 2335-2345
24. 2CO J. Phys. Chem. A 2009, 113, 1704-1710
25. Maeda, S.; Ohno, K.; Morokuma, K. Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds Adv. Phys. Chem. 2012, 2012, 268124/1-13
26. Maeda, S.; Ohno, K.; Morokuma, K. Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors J. Chem. Theory Comput. 2010, 6, 1538-1545
27. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; MOLPRO, A Package of Ab Initio Programs, version 2010.1. tap//www.molpro.net.
28. Maeda, S.; Osada, Y.; Morokuma, K.; Ohno, K. GRRM, a developmental version.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K.; Burant, J. C.;; Gaussian 09, revision B.01; Gaussian, Inc.: Wallingford, CT, 2009.
30. Brouard, M.; Simons, J. P.; Wang, J.-X. State-to-State Photodissociation Dynamics in Formic Acid Faraday Discuss. Chem. Soc. 1991, 91, 63-72
31. 2H(A) Close to its Electronic Origin J. Chem. Soc., Faraday Trans. 1992, 88, 3511-3516
32. 1A′ State J. Phys. Chem. 1994, 98, 2797-2802
33. Sicilia, F.; Blancafort, L.; Bearpark, M. J.; Robb, M. A. New Algorithms for Optimizing and Linking Conical Intersection Points J. Chem. Theory Comput. 2008, 4, 257-266
34. Singleton, D. L.; Paraskevopoulos, G.; Irwin, R. S. Laser Photolysis of Carboxylic Acids in the Gas Phase: Direct Determination of the Hydroxyl Quantum Yield at 222 nm J. Phys. Chem. 1990, 94, 695-699
35. Langford, S. R.; Batten, A. D.; Kono, M.; Ashfold, M. N. R. Near-UV Photodissociation Dynamics of Formic Acid J. Chem. Soc., Faraday Trans. 1997, 93, 3757-3764
36. 1 Potential Energy Surface J. Chem. Phys. 2009, 130, 114304/1-10
37. Fu, B.; Shepler, B. C.; Bowman, J. M. Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on Ab Initio Potential Energy Surfaces J. Am. Chem. Soc. 2011, 133, 7957-7968
38. Huang, C.; Zhang, C.; Yang, X. State-selected Imaging Studies of Formic Acid Photodissociation Dynamics J. Chem. Phys. 2010, 132, 154306/1-6
39. Su, H.; He, Y.; Kong, F.; Fang, W.; Liu, R. Photodissociation of Formic Acid J. Chem. Phys. 2000, 113, 1891-1897