nitrogen-substituted didehydronaphthalene molecules in analogy
to didehydronaphthalene (Fig. 1) in Titan’s aerosol layers—
a pathway hitherto neglected by the planetary science
modeling community. The provision of the rate coefficients
and the reaction products—two crucial prerequisites in
chemical reaction networks modeling the atmospheric
chemistry of Saturn’s moon Titan—should trigger an in-depth
analysis of the role of this system toward the formation of
nitrogen substituted PAHs in Titan’s aerosol layers.
21 M. Frenklach and H. Wang, in: Soot formation in combustion:
mechanisms and models, ed. H. Bockhorn, Springer-Verlag, Berlin,
1
4
994, pp. 162–192; M. Frenklach, Phys. Chem. Chem. Phys., 2002,
, 2028–2037.
2
2 N. Balucani, O. Asvany, A. H. H. Chang, S. H. Lin, Y. T. Lee,
R. I. Kaiser, H. F. Bettinger, P. v. R. Schleyer and H. F. Schaefer
III, J. Chem. Phys., 1999, 111, 7457–7471.
23 L. C. L. Huang, Y. T. Lee and R. I. Kaiser, J. Chem. Phys., 1999,
110, 7119–7122.
24 X. Gu, Y. Guo, F. Zhang, A. M. Mebel and R. I. Kaiser, Faraday
Discuss., 2006, 133, 245–275.
2
2
2
5 R. I. Kaiser, J. Ting, L. C. L. Huang, N. Balucani, O. Asvany,
Y. T. Lee, H. Chan, D. Stranges and D. Gee, Rev. Sci. Instrum.,
1999, 70, 4185–4191.
6 Y. Guo, X. Gu, F. Zhang, A. M. Mebel and R. I. Kaiser, Phys.
Chem. Chem. Phys., 2007, 9, 1972–1979; X. Gu, Y. Guo,
A. M. Mebel and R. I. Kaiser, Chem. Phys. Lett., 2007, 449, 44–52.
7 M. Vernon, Ph.D. Thesis, University of California, Berkeley, 1981;
M. S. Weiss, Ph.D. Thesis, University of California, Berkeley,
1986.
Acknowledgements
This work was supported by the US National Science
Foundation ‘Collaborative Research in Chemistry Program’
(
NSF-CRC; CHE-0627854). The Rennes authors also wish
to thank the Programme National de Plane´tologie, the
Programme National Physique et Chimie du Milieu Interstellaire,
the Re´gion de Bretagne and Rennes Me´tropole for support.
28 R. D. Levine, Molecular Reaction Dynamics, Cambridge University
Press, Cambridge, UK, 2005.
29 I. R. Sims, J. L. Queffelec, A. Defrance, C. Rebrion-Rowe,
D. Travers, B. R. Rowe and I. W. M. Smith, J. Chem. Phys.,
1
992, 97, 8798.
References
3
0 I. R. Sims, J. L. Queffelec, A. Defrance, C. Rebrion-Rowe,
D. Travers, P. Bocherel, B. R. Rowe and I. W. M. Smith,
J. Chem. Phys., 1994, 100, 4229.
31 G. Dupeyrat, J. B. Marquette and B. R. Rowe, Phys. Fluids, 1985,
28, 1273.
1
2
3
M. Frenklach, Phys. Chem. Chem. Phys., 2002, 4, 2028–2037.
A. Tielens, Annu. Rev. Astron. Astrophys., 2008, 46, 289.
I. W. M. Smith, E. Herbst and Q. Chang, Mon. Not. R. Astron.
Soc., 2004, 350, 323–330.
4
5
F. Goulay and S. R. Leone, J. Phys. Chem. A, 2006, 110, 1875–1880.
N. Sarker, A. Somogyi, J. I. Lunine and M. A. Smith, Astrobiology,
32 W. H. Fisher, R. Eng, T. Carrington, C. H. Dugan, S. V. Filseth
and C. M. Sadowski, Chem. Phys., 1984, 89, 457.
2003, 3, 719–726.
R. A. Kerr, Science, 2005, 307, 330–331.
E. Wilson, Chem. Eng. News, 2005, 83, 6.
F. Raulin, P. Coll, Y. Benilan, P. Bruston, M.-C. Gazeau, P. Paillous,
N. Smith, R. Sternberg, D. Coscia and G. Israel, Exobiology: Matter,
Energy, and Information in the Origin and Evolution of Life in the
Universe, Kluwer Academic Publishers, Dordrecht, 1998.
C. P. McKay, A. Coustenis, R. E. Samuelson, M. T. Lemmon,
R. D. Lorenz, M. Cabane, P. Rannou and P. Drossart, Planet.
Space Sci., 2001, 49, 79–99.
33 S. Hamon, S. D. Le Picard, A. Canosa, B. R. Rowe and I. W. M.
Smith, J. Chem. Phys., 2000, 112, 4506.
34 W. V. Steele, R. D. Chirico, S. E. Knipmeyer and A. Nguyen,
J. Chem. Eng. Data, 2002, 47, 689.
35 A. D. Becke, J. Chem. Phys., 1993, 98, 5648–5652; A. D. Becke,
J. Chem. Phys., 1992, 96, 2155–2160; A. D. Becke, J. Chem. Phys.,
1992, 97, 9173–9177; C. Lee, W. Yang and R. G. Parr, Phys. Rev.
B: Condens. Matter, 1988, 37, 785–789.
6
7
8
9
36 G. D. Purvis and R. J. Bartlett, J. Chem. Phys., 1982, 76,
1910–1918; C. Hampel, K. A. Peterson and H.-J. Werner, Chem.
Phys. Lett., 1992, 190, 1–12; P. J. Knowles, C. Hampel and
H.-J. Werner, J. Chem. Phys., 1993, 99, 5219–5227; M. J. O.
Deegan and P. J. Knowles, Chem. Phys. Lett., 1994, 227, 321–326.
37 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr.,
T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam,
S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi,
G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida,
T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li,
J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo,
J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador,
J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels,
M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck,
K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui,
A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu,
A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox,
T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03
(Revision C.02), Gaussian, Inc., Wallingford, CT, 2004.
1
0 P. Coll, D. Coscia, N. Smith, M. C. Gazeau, S. I. Ramirez,
G. Cernogora, G. Israel and F. Raulin, Planet. Space Sci., 1999,
4
7, 1331–1340.
1 C. A. Griffith, T. Owen, G. A. Miller and T. Geballe, Nature, 1998,
95, 575–578.
2 L. M. Lara, E. Lellouch and V. Shematovich, Astron. Astrophys.,
999, 341, 312–317.
3 A. Marten, T. Hidayat, Y. Biraud and R. Moreno, Icarus, 2002,
58, 532–544.
1
1
1
3
1
1
1
1
4 E. H. Wilson and S. K. Atreya, Planet. Space Sci., 2003, 51, 1017–1033.
5 B. N. Tran, M. Force, R. G. Briggs, J. P. Ferris, P. Persans and
J. J. Chera, Icarus, 2008, 193, 224–232.
6 N. A. Teanby, P. G. J. Irwin, R. de Kok, A. Jolly, B. Be
C. A. Nixon and S. B. Calcutt, Icarus, 2009, 202, 620–631.
7 R. I. Kaiser and N. Balucani, Acc. Chem. Res., 2001, 34, 699–706;
X. Gu, F. Zhang and R. I. Kaiser, J. Phys. Chem. A, 2008, 112,
9607–9613; F. Zhang, S. Kim, R. I. Kaiser and A. M. Mebel,
J. Chem. Phys., 2009, 130, 234308.
1
´
zard,
1
1
8 I. R. Sims, J.-L. Queffelec, D. Travers, B. R. Rowe, L. B. Herbert,
J. Karthaeuser and I. W. M. Smith, Chem. Phys. Lett., 1993, 211,
461–468.
1
9 D. Carty, V. Le Page, I. R. Sims and I. W. M. Smith, Chem. Phys.
Lett., 2001, 344, 310.
2
0 A. M. Mebel, V. V. Kislov and R. I. Kaiser, J. Am. Chem. Soc.,
38 J. I. Steinfeld, J. S. Francisco and W. L. Hase, Chemical Kinetics
Dynamics, Prentice Hall, Engelwood Cliffs, NJ, 2nd edn, 1999.
2008, 130, 13618–13629.
This journal is ꢃc the Owner Societies 2010
Phys. Chem. Chem. Phys., 2010, 12, 8737–8749 | 8749