Doubly protonated 1,3,5-trimethylenebenzene (C9H112+) and homologous C7H72+ and C8H92+ dications: Structures and unimolecular fragmentation patterns

International Journal of Mass Spectrometry

Volumn 267, Issue 1-3 SPEC. ISS., 2007, Pages 139-147

  Milko, Petr ^a   Roithová, Jana ^a   Schröder, Detlef ^a   Schwarz, Helmut ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

DFT calculations; Dications; Mass spectrometry; Protonation; Triradicals

Indexed keywords

EID: 34648819660     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijms.2007.02.027     Document Type: Article

References (32)

1. Slipchenko L.V., Munsch T.E., Wenthold P.G., and Krylov A.I. Angew. Chem. Int. Ed. 43 (2004) 742
2. Krylov A.I. J. Phys. Chem. A 109 (2005) 19638
3. Miller J.S. Inorg. Chem. 39 (2000) 4392
4. Hoffner J., Schottelius M.J., Feichtinger D., and Chen P. J. Am. Chem. Soc. 120 (1998) 376
5. Glazechev Y.I., Khramtsov V.V., Berezina T.A., and Volodarsky L.B. Appl. Magn. Res. 15 (1998) 407
6. Nguyen H.M.T., Hue T.T., and Nguyen N.T. Chem. Phys. Lett. 411 (2005) 450
7. Nguyen H.M.T., Dutta A., Morokuma K., and Nguyen N.T. J. Chem. Phys. 122 (2005) 154308
8. Dei A., Gatteschi B., Sangregorio C., and Sorace L. Acc. Chem. Res. 37 (2004) 827
9. Hammad L.A., and Wenthold P.G. J. Am. Chem. Soc. 123 (2001) 12311
10. Schalley C.A., Schröder D., and Schwarz H. Int. J. Mass Spectrom. Ion Process. 153 (1996) 173
11. Cooks R.G., Beynon J.M., Caprioli R.M., and Lester G.R. Metastable Ions (1973), Elsevier, Amsterdam
12. Loos J., Schröder D., Zummack W., Schwarz H., Thissen R., and Dutuit O. Int. J. Mass Spectrom. 214 (2002) 105
13. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
14. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
15. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
16. 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., 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.S. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
17. Roithová J., Schröder D., and Schwarz H. Chem. Eur. J. 11 (2005) 628
18. Roithová J., Schröder D., and Schwarz H. Angew. Chem. Int. Ed. 44 (2005) 3092
19. Sim P.G., Jamieson W.D., and Boyd R.K. Org. Mass Spectrom. 24 (1989) 327
20. Perreault H., Ramaley L., Benoit F.M., Sim P.G., and Boyd R.K. J. Phys. Chem. A 95 (1991) 4989
21. Leach S., Eland J.H.D., and Price S.D. J. Phys. Chem. 93 (1989) 7583
22. Roithová J., Schröder D., Gruene P., Weiske T., and Schwarz H. J. Phys. Chem. A 110 (2006) 2970
23. Roithová J., and Schröder D. J. Am. Chem. Soc. 128 (2006) 4208
24. Roithová J., Žabka J., Ascenzi D., Francezschi P., Ricketts C.L., and Schröder D. Chem. Phys. Lett. 423 (2006) 254
25. Roithová J., Schröder D., and Schwarz H. J. Phys. Chem. A 108 (2004) 5060
26. Schwarz H. H. Top. Curr. Chem. 73 (1978) 231
27. Kuck D. Int. J. Mass Spectrom. 213 (2002) 101
28. Lammertsma K., Schleyer P.v.R., and Schwarz H. Angew. Chem. Int. Ed. Engl. 28 (1989) 1321
29. Krogh-Jespersen K. J. Am. Chem. Soc. 113 (1991) 417
30. Schwarz H. Angew. Chem. Int. Ed. Engl. 20 (1981) 991
31. Roithová J., Schröder D., Berger R., and Schwarz H. J. Phys. Chem. A 110 (2006) 1650
32. Schröder D., Schroeter K., Zummack W., and Schwarz H. J. Am. Soc. Mass Spectrom. 10 (1999) 878