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

Journal of Molecular Structure: THEOCHEM

Volumn 910, Issue 1-3, 2009, Pages 1-7

  Jogeshwari Devi, Kh ^a   Parveen, Salma ^a   Chandra, Asit K ^a  

^a NORTH EASTERN HILL UNIVERSITY   (India)

Author keywords

Addition; Atomic chlorine; DFT; Hydrogen abstraction; Kinetics; Picoline

Indexed keywords

EID: 68049127784     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.06.006     Document Type: Article

References (34)

1. Yu F., and Turco R.P. Geophys. Res. Lett. 27 (2000) 883
2. Charlson R.J., Lovelock J.E., Andreae M.O., and Warren S.G. Nature 326 (1987) 655
3. Eisele F.L.J. Geophys. Res. 93 (1988) 716
4. Clemo G.R. Tetrahedron 29 (1973) 3987
5. ATSDR toxicological profile, parts 4 and 5. Available from: http://www.atsdr.cdc.gov/toxoprofiles.
6. Saint-Jalm Y.J. Chromatography 198 (1980) 188
7. Zhao Z., Huskey D.T., Olsen K.J., Nicovich J.M., McKee M.L., and Wine P.H. Phys. Chem. Chem. Phys. 9 (2007) 4383
8. Singh H.B., and Kasting J.F. J. Atmos. Chem. 7 (1988) 261
9. Finlayson-Pitts B.J. Res. Chem. Interm. 19 (1993) 235
10. Spicer C.W., Chapman E.G., Finlayson-Pitts B.J., Plastridge R.A., Hubbe J.M., Fast J.D., and Berkowitz C.M. Nature 394 (1998) 353
11. Oum K.W., Lakin M.J., DeHaan D.O., Brauers T., and Finlayson-Pitts B.J. Science 297 (1998) 74
12. Wang Y., Liu J.-Y., Li Z.-S., Wang L., Wu J.-Y., and Sun C.-C. Chem. Phys. 324 (2006) 609
13. Atkinson R., Tuazon E.C., Wallington T.J., Aschmann S.M., Arey J., Winer A.M., and Pitts Jr. J.N. Environ. Sci. Technol. 21 (1987) 64
14. Yeung L.Y., and Elrod M.J. J. Phys. Chem. A 107 (2003) 4470
15. Barckholtz C., Barckholtz T.A., and Hadad C.M. J. Phys. Chem. A 105 (2001) 140
16. Parveen S., and Chandra A.K. J. Phys. Chem. A 113 (2009) 177
17. Zhao Y., Lynch B.J., and Truhlar D.G. J. Phys. Chem. A 108 (2004) 2715
18. Tiu G.C., and Tao F. Chem. Phys. Lett. 428 (2006) 42
19. Gao H., Wang Y., Liu J., Yang L., Li Z., and Sun C. J. Phys. Chem. A 112 (2008) 4176
20. Hemelsoet K., Moran D., Speybroeck V.V., Waroquier M., and Radom L. J. Phys. Chem. A 110 (2006) 8942
21. McQuarrie D.A. Statistical Mechanics. first Indian ed. (2003), VIVA Books, New Delhi
22. Laidler K.J. Chemical Kinetics. third ed. (2004), Pearson Education, Delhi
23. Wigner E.P.Z. Phys. Chem. B 19 (1932) 203
24. M.J. Frisch et al., Gaussian 03, Revision C.01, Gaussian Inc., Wallingford, CT, 2004.
25. Breslow R., Brandl M., Hunger J., Turro N., Cassidy K., Krogh-Jespersen K., and Westbrook J.D. J. Am. Chem. Soc. 109 (1987) 7204
26. Abu-Raqabah A., and Symons M.C.R. J. Am. Chem. Soc. 112 (1990) 8614
27. McKee M.L., Nicolaides A., and Radom L. J. Am. Chem. Soc. 118 (1996) 10571
28. Uc V.H., Garcia-Cruz I., Hernandez-Laguna A., and Vivier-Bunge A. J. Phys. Chem. A 104 (2000) 7847
29. The radius of 2-picoline (3.12 Å), 3-picoline (3.12 Å), and 4-picoline were estimated by calculating its volume using the 'Volume' option in Gaussian-03 program. A steric factor of 1/6 is used while estimating rate constant from collision frequency to account for the six possible sites of attack in picoline ring.
30. D.R. Lide, (Ed.), CRC Handbook of Chemistry and Physics, 78th ed., 1997-1998).
31. Chandra A.K., and Uchimaru T. J. Phys. Chem. A 104 (2000) 9244
32. Chandra A.K., and Uchimaru T. Chem. Phys. Lett. 334 (2001) 200
33. Rayez M.-T., Rayez J.-C., and Sawerysyn J.-P. J. Phys. Chem. 98 (1994) 11342
34. Seta T., Nakajima M., and Miyoshi A. J. Phys. Chem. A 110 (2006) 5081