Unimolecular dissociation of aniline molecular ion: A theoretical study

International Journal of Mass Spectrometry

Volumn 279, Issue 1, 2009, Pages 25-31

  Choe, Joong Chul ^a   Cheong, Nu Ri ^b   Park, Seung Min ^b  

^a Dongguk University   (South Korea)

^b Kyung Hee University   (South Korea)

Author keywords

DFT calculation; Ring contraction; Ring expansion; RRKM calculation

Indexed keywords

EID: 56949098810     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijms.2008.09.013     Document Type: Article

References (30)

1. Rylander P.N., Meyerson S., Eliel E.L., and McCollum J.D. J. Am. Chem. Soc. 85 (1963) 2723
2. Lifshitz C., Gotchiguian P., and Roller R. Chem. Phys. Lett. 95 (1983) 106
3. Zimmerman J.A., and O'Malley R.M. Int. J. Mass Spectrom. Ion Process. 99 (1990) 169
4. Baer T., and Carney T.E. J. Chem. Phys. 76 (1982) 1304
5. Kühlewind H., Neusser H.J., and Schlag E.W. J. Chem. Phys. 82 (1985) 5452
6. Proch D., Rider D.M., and Zare R.N. Chem. Phys. Lett. 81 (1981) 430
7. Yoon O.K., Hwang W.G., Choe J.C., and Kim M.S. Rapid Commun. Mass Spectrom. 13 (1999) 1515
8. Watanabe J., Itakura R., Hishikawa A., and Yamanouchi K. J. Chem. Phys. 116 (2002) 9697
9. Le H.T., Flammang R., Barbieux-Flammang M., Gerbaux P., and Nguyen M.T. Int. J. Mass Spectrom. 217 (2002) 45
10. Baer T., and Hase W.L. Unimolecular Reaction Dynamics: Theory and Experiments (1996), Oxford, New York
11. Lifshitz C., Gotkis Y., Ioffe A., Laskin J., and Shaik S. Int. J. Mass Spectrom. Ion Process. 125 (1993) 7
12. Lifshitz C. Acc. Chem. Res. 27 (1994) 138
13. Dewar M.J.S., and Landman D. J. Am. Chem. Soc. 99 (1977) 2446
14. Choe J.C. J. Phys. Chem. A 110 (2006) 7655
15. Choe J.C. Chem. Phys. Lett. 435 (2007) 39
16. Grotemeyer J., and Grützmacher H.F. In: Macoll A. (Ed). Current Topics in Mass Spectrometry and Chemical Kinetics (1982), Heyden, London p. 29
17. Grützmacher H.F., and Harting N. Eur. J. Mass Spectrom. 9 (2003) 327
18. Norberg D., Larsson P.-E., and Salhi-Benachenhou N. J. Phys. Chem. A 112 (2008) 4694
19. Choe J.C. J. Phys. Chem. A (2008)
20. Choe J.C. Int. J. Mass Spectrom. 237 (2004) 1
21. Choe J.C. Int. J. Mass Spectrom. 242 (2005) 5
22. Nguyen M.T. In: Rappoport Z. (Ed). The Chemistry of Anilines (2007), Wiley, New York
23. Le H.T., Flammang R., Gerbaux P., Bouchoux G., and Nguyen M.T. J. Phys. Chem. A 105 (2001) 11582
24. Muntean F., and Armentrout P.B. J. Phys. Chem. B 106 (2002) 8117
25. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., 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., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C. 02 (2004), Gaussian, Inc., Wallingford, CT
26. Wong M.W., and Radom L. J. Phys. Chem. A 102 (1998) 2237
27. Scott A.P., and Radom L. J. Phys. Chem. A 100 (1996) 16502
28. Beyer T., and Swinehart D.R. ACM Commun. 16 (1973) 379
29. Even though the activation entropy is defined for a canonical ensemble, it is often used to obtain a quantitative measure of the degree of looseness of the transition state in analysis for a microcanonical ensemble. See page 217 of Ref. [10] for the details.
30. Lifshitz C. Adv. Mass Spectrom. 11 (1989) 713