Selectivity and mechanisms driven by reaction dynamics: The case of the gas-phase OH- + CH3ONO2 reaction

Journal of the American Chemical Society

Volumn 134, Issue 46, 2012, Pages 19004-19010

  De Souza, Miguel A F ^a   Correra, Thiago C ^b   Riveros, José M ^b,c   Longo, Ricardo L ^a  

^a FEDERAL UNIVERSITY OF PERNAMBUCO   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c UNIVERSIDADE FEDERAL DO ABC   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

DIRECT DYNAMICS; DYNAMICAL EFFECTS; GAS-PHASE REACTIONS; GASPHASE; NEGATIVE ELECTROSTATIC POTENTIAL; NITROGEN ATOM; NUCLEOPHILIC DISPLACEMENT; OXYGEN ATOM; POTENTIAL ENERGY PROFILES; PRODUCT RATIOS; PROTON ABSTRACTION; REACTION DYNAMICS; STATISTICAL APPROACH; TRANSITION STATE THEORIES;

PHASE INTERFACES;

DYNAMICS;

NITROGEN; OXYGEN;

ARTICLE; CHEMICAL REACTION; ELECTRIC POTENTIAL; GAS; MOLECULAR DYNAMICS; STATIC ELECTRICITY;

EID: 84869410865     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja3057166     Document Type: Article

References (48)

1. Hase, W. L. Science 1994, 266, 998-1002
2. Sun, L.; Song, K.; Hase, W. L. Science 2002, 296, 875-878
3. Ammal, S. C.; Yamataka, H.; Aida, M; Dupuis, M. Science 2003, 299, 1555-1557
4. Bekele, T.; Christian, C. F.; Lipton, M. A.; Singleton, D. A. J. Am. Chem. Soc. 2005, 127, 9216-9223
5. dos Santos, M. V. P.; Teixeira, E. S.; Longo, R. L. J. Braz. Chem. Soc 2009, 20, 652-662
6. Glowacki, D. R.; Harvey, J. N.; Mulholland, A. J. Nature Chem. 2012, 4, 169-176
7. Chabinyc, M. L.; Craig, S. L.; Regan, C. K.; Brauman, J. I. Science 1998, 279, 1882-1886
8. Vanorden, S. L.; Pope, R. M.; Buckner, S. W. Org. Mass Spectrom. 1991, 26, 1003-1007
9. Craig, S. L.; Zhong, M.; Brauman, J. I. J. Am. Chem. Soc. 1999, 121, 11790-11797
10. Tonner, D. S.; McMahon, T. B. J. Am. Chem. Soc. 2000, 122, 8783-8784
11. Manikandan, P.; Zhang, J.; Hase, W. L. J. Phys. Chem. A 2012, 116, 3061-3080
12. Correra, T. C.; Riveros, J. M. J. Phys. Chem. A 2010, 114, 11910-11919
13. Roberts, J. M. Atmos. Environ. 1990, 24A, 243-287
14. Atkinson, R.; Arey, J. Chem. Rev. 2003, 103, 4605-4638
15. Beig, G.; Brasseur, G. P. J. Geophys. Res., Atmos. 2000, 105, 22671-22684
16. Smith, D.; Spanel, P. Mass Spectrom. Rev. 1995, 14, 225-278
17. Chuck, A. L.; Turner, S. M.; Liss, P. S. Science 2002, 297, 1151-1154
18. Blake, N. J.; Blake, D. R.; Sive, B. C.; Katzenstein, A. S.; Meinardi, S.; Wingenter, O. W.; Atlas, E. L.; Flocke, F.; Ridley, B. A..; Rowland, F. S. J. Geophys. Res. 2003, 108, 8359-8374
19. He, S.; Chen, Z.; Zhang, X. Environ. Res. 2011, 8, 529-542 and references therein
20. Rehbein, J.; Carpenter, B. K. Phys. Chem. Chem. Phys. 2011, 13, 20906-20922
21. Hong, Y. J.; Tantillo, D. J. Nature Chem. 2009, 1, 384-389
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
23. Cramer, C. J. Essentials of Computational Chemistry Theories and Models, 2 nd ed.; Wiley: New York, 2004.
24. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241
25. Gronert, S. J. Am. Chem. Soc. 1991, 113, 6041-6048
26. Merrill, G. N.; Gronert, S.; Kass, S. R. J. Phys. Chem. A 1997, 101, 208-218
27. Bento, A. P.; Solà, M.; Bickelhaupt, F. M. J. Chem. Theory Comput. 2008, 4, 929-940
28. Pabis, A.; Paluch, P.; Szala, J.; Paneth, P. J. Chem. Theory Comput. 2009, 5, 33-36
29. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2010, 6, 1104-1108
30. Yao-Yuan Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 651-652
31. Huh, S. B.; Lee, J. S. J. Chem. Phys. 2003, 118, 3035-3042
32. Lotrich, V.; Flocke, N.; Ponton, M.; Yau, A. D.; Perera, A.; Deumens, E.; Bartlett, R. J. J. Chem. Phys. 2008, 128, 194104-15
33. Fukui, K. Acc. Chem. Res. 1981, 14, 363-368
34. Robinson, P.; Holbrook, K. A. Unimolecular Reactions; John Wiley & Sons: New York, 1972.
35. Pradie, N. A.; Linnert, H. V. SuperRRKM, version 1.0; University of São Paulo: São Paulo, Brazil, 2009.
36. Sun, L.; Hase, W. L. Rev. Comput. Chem. 2003, 19, 79-146
37. Truhlar, D. G.; Muckerman, J. T. In Atom-Molecule Collision Theory: a Guide for the Experimentalist; Bernstein, R. B., Ed.; Plenum Press: New York, 1979; pp 505-566.
38. López, J. G.; Vayner, G.; Lourderaj, U.; Addepalli, S. V.; Kato, S.; deJong, W. A.; Windus, T. L.; Hase, W. L. J. Am. Chem. Soc. 2007, 129, 9976-9985
39. Mugnai, M.; Cardini, G.; Schettino, V. J. Phys. Chem. A 2003, 107, 2540-2547
40. Millam, J. M.; Bakken, V.; Chen, W.; Hase, W. L.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 3800-3805
41. Lourderaj, U.; Song, K.; Windus, T. L.; Zhuang, Y.; Hase, W. L. J. Chem. Phys. 2007, 126, 044105-11
42. Ensing, B.; Laio, A.; Gervasio, F. L.; Parrinello, M.; Klein, M. L. J. Am. Chem. Soc. 2004, 126, 9492-9493
43. Trost, B. M.; Miller, M. L. J. Am. Chem. Soc. 1988, 110, 3687-3689
44. Diau, E. W.-G.; De Feyter, S.; Zewail, A. H. Chem. Phys. Lett. 1999, 304, 134-144
45. Mikosch, J.; Trippel, S.; Eichhorn, C.; Otto, R.; Lourderaj, U.; Zhang, J. X.; Hase, W. L.; Weidemüller, M.; Wester, R. Science 2008, 319, 183-186
46. Morris, R. A.; Viggiano, A. A. J. Phys. Chem. 1994, 98, 3740-3746
47. Tachikawa, H.; Igarashi, M. Chem. Phys. 2006, 324, 639-646
48. For a recent example where dynamics are shown to control stereoselectivity, see: Glowacki, D. R.; Marsden, S. P.; Pilling, M. J. J. Am. Chem. Soc. 2009, 131, 13896-13897