Theoretical studies on kinetics and reactivity of the gas-phase addition and H-abstraction reactions of pyridine with atomic chlorine

Journal of Physical Chemistry A

Volumn 113, Issue 1, 2009, Pages 177-183

  Parveen, Salma ^a   Chandra, Asit K ^a  

^a NORTH EASTERN HILL UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; CHLORINE; HYDROGEN; PYRIDINE; REACTION KINETICS; THERMOCHEMISTRY;

AB INITIO MP2; ABSTRACTION PROCESS; ABSTRACTION REACTIONS; ATOMIC CHLORINES; BARRIER HEIGHTS; GAS-PHASE; H ABSTRACTIONS; HYBRID DENSITY FUNCTIONAL; HYDROGEN ABSTRACTION REACTIONS; POTENTIAL SITES; REACTION CHANNELS; REACTIVITY DESCRIPTORS; SITE SELECTIVITIES; TEMPERATURE RANGES; THEORETICAL INVESTIGATIONS; THEORETICAL STUDIES;

ADDITION REACTIONS;

EID: 62149110041     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805356z     Document Type: Article

References (48)

1. Clemo, G. R. Tetrahedron 1973, 29, 3987.
2. ATSDR toxicological profile, parts 4 and 5: http://www.atsdr.cdc. gov/toxoprofiles.
3. Atkinson, R.; Tuazon, E. C.; Wallington, T. J.; Aschmann, S. M.; Arey, J.; Winer, A. M.; Pitts, J. N., Jr. Environ. Sci. Technol. 1987, 21, 64.
4. Yeung, L. Y.; Elrod, M. J. J. Phys. Chem. A 2003, 107, 4470.
5. Barckholtz, C.; Barckholtz, T. A.; Hadad, C. M. J. Phys. Chem. A 2001, 105, 140.
6. Zhao, Z.; Huskey, D. T.; Olsen, K. J.; Nicovich, J. M.; McKee, M. L.; Wine, P. H. Phys. Chem. Chem. Phys. 2007, 9, 4383.
7. Singh, H. B.; Kasting, J. F. J. Atmos. Chem. 1988, 7, 261.
8. Finlayson-Pitts, B. J. Res. Chem. Interned. 1993, 19, 235.
9. Spicer, C. W.; Chapman, E. G.; Finlayson-Pitts, B. J.; Plastridge, R. A.; Hubbe, J. M.; Fast, J. D.; Berkowttz, C. M. Nature 1998, 394, 353.
10. Oura, K. W.; Lakin, M. J.; DeHaan, D. O.; Brauers, T.; Finlayson-Pitts, B. J. Science 1998, 279, 74.
11. Wang, Y.; Liu, J.-Y.; Li, Z.-S.; Wang, L.; Wu, J.-Y.; Sun, C.-C. Chem. Phys. 2006, 324, 609.
12. Yu, F.; Turco, R. P. Geophys. Res. Lett. 2000, 27, 883.
13. Charlson, R. J.; Lovelock, J. E.; Andreae, M. O.; Warren, S. G. Nature 1987, 326, 655.
14. Eisele, F. L. J. Geophys. Res. 1988, 93, 716.
15. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
17. (a) Moller, C; Plesset, M. S. Phys. Rev. 1934, 46, 618.
18. (b) Head-Gordon, M; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
19. (c) Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 275.
20. (d) Saebo, S.; Almlof, S. Chem. Phys. Lett. 1989, 154, 83.
21. Breslow, R.; Brandl, M.; Hunger, J.; Turro, N.; Cassidy, K.; Krogh-Jespersen, K.; Westbrook, J. D. J. Am. Chem. Soc. 1987, 109, 7204.
22. Abu-Raqabah, A.; Symons, M. C. R. J. Am. Chem. Soc. 1990, 112, 8614.
23. McKee, M. L.; Nicolaides, A.; Radom, L. J. Am. Chem. Soc. 1996, 118, 10571.
24. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
25. (a) Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049.
26. (b) Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 52, 6723.
27. Geerlings, P.; Proft, F. de.; Langenaeker, W. Chem. Reu. 2003, 103, 1793.
28. Chandra, A. K.; Nguyen, M. T. Faraday Discuss. 2007, 135, 191.
29. Tiu, G. C.; Tao, F. Chem. Phys. Lett. 2006, 428, 42.
30. (a) Gao, H.; Wang, Y.; Liu, J.; Yang, L.; Li, Z.; Sun, C. J. Phys. Chem. A 2008, 112, 4176.
31. (b) Hemelsoet, K.; Moran, D.; Speybroeck, V. V.; Waroquier, M.; Radom, L. J. Phys. Chem. A 2006, 110, 8942.
32. Tsao, M.-L.; Hadad, C. M.; Platz, M. S. J. Am. Chem. Soc. 2003, 125, 8390.
33. McQuarrie, D. A. Statistical Mechanics, 1st Indian ed., VIVA Books: New Delhi, India, 2003.
34. Laidler, K. J. Chemical Kinetics, 3rd ed.; Pearson Education: Delhi, India, 2004.
35. Wigner, E. P. Z. Phys. Chem. 1932, B19, 203.
36. Frisch, M. J. et al. Gaussian 03, Revision C.01; Gaussian Inc.: Wallingford, CT, 2004.
37. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
38. Vivekananda, S.; Wolken, J. K.; Turecek, F. J. Phys. Chem. A 2001, 105, 9141.
39. The radius of pyridine was estimated by calculating its volume using the "Volume" option in the Gaussian-03 program.
40. Cotton, F. A.; Wilkinson, G.; Murillo, C. A.; Bochmann, M. Advanced Inorganic Chemistry, 6th ed.; John Wiley & Sons: New York, 1999; p 548.
41. Kiefer, J. H.; Zhang, Q.; Kern, R. D.; Yao, J.; Jursic, B. J. Phys. Chem. A 1997, 101, 7061.
42. (a) Chandra, A. K.; Uchimaru, T. J. Phys. Chem. A 2000, 104, 9244.
43. (b) Chandra, A. K.; Uchimaru, T. Chem. Phys. Lett. 2001, 334, 200.
44. NIST Chemistry Webbook, Number 69, June, 2005: http://web-book.nist.gov/ chemistry/.
45. Nguyen, H. M. T.; Peeters, J.; Nguyen, M. T.; Chandra, A. K. J. Phys. Chem. A 2004, 708, 484.
46. Hemelsoet, K.; van Speybroeck, V.; Waroquier, M. Chem. Phys. Lett. 2007, 444, 17.
47. Yang, W.; Mortier, W. J. J. Am. Chem. Soc. 1986, 108, 5708.
48. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37B, 785.