Electron impact ionization of furanose alcohols

Journal of Chemical Physics

Volumn 132, Issue 10, 2010, Pages

  Milosavljevic A R ^a   Kocisek J ^b   Papp, P ^b   Kubala, D ^b   Marinkovic B P ^a   MacH, P ^b   Urban, J ^b   Matejcik S ^b  

^a UNIVERSITY OF BELGRADE   (Serbia)

^b Faculty of Natural Sciences   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

APPEARANCE ENERGY; ELECTRON IMPACT-IONIZATION; FRAGMENTATION PATTERNS; FURANOL; FURANOSE; GASPHASE; INCIDENT ELECTRONS; IONIZATION EFFICIENCY; ITERATIVE FITTING PROCEDURES; MASS SPECTRA; QUADRUPOLE MASS SPECTROMETRY; TETRAHYDROFURFURYL; WANNIER THRESHOLD LAW;

CURVE FITTING; DISSOCIATION; ELECTRON ENERGY LEVELS; ELECTRONS; IONIZATION OF GASES; MASS SPECTROMETERS; MASS SPECTROMETRY; PARTICLE DETECTORS; POSITIVE IONS;

IMPACT IONIZATION;

EID: 77949607672     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3352422     Document Type: Article

References (41)

1. B. Boudaffa, P. Cloutier, D. Hunting, M. A. Huels, and L. Sanche, Science SCIEAS 0036-8075 287, 1658 (2000). 10.1126/science.287.5458.1658 (Pubitemid 30127768)
2. L. Sanche, Eur. Phys. J. D EPJDF6 1434-6060 35, 367 (2005) 10.1140/epjd/e2005-00206-6; I. Bacareli, F. A. Gianturco, A. Grandi, R. R. Lucchese, and N. Sanna, Adv. Quantum Chem. AQCHA9 0065-3276 52, 190 (2007).
3. S. Denifl, S. Ptasińska, B. Gstir, P. Scheier, and T. D. Märk, Int. J. Mass Spectrom. 232, 99 (2004). 10.1016/j.ijms.2003.11.010 1387-3806
4. S. Denifl, B. Sonnweber, G. Hanel, P. Scheier, and T. D. Märk, Int. J. Mass Spectrom. 238, 47 (2004). 10.1016/j.ijms.2004.07.010 1387-3806
5. S. Ptasińska, P. Candori, S. Denifl, S. Yoon, V. Grill, P. Scheier, and T. D. Märk, Chem. Phys. Lett. CHPLBC 0009-2614 409, 270 (2005). 10.1016/j.cplett.2005.04.102
6. S. Ptasińska, S. Denifl, P. Scheier, and T. D. Märk, J. Chem. Phys. JCPSA6 0021-9606 120, 8505 (2004). 10.1063/1.1690231
7. A. R. Milosavljević, P. Sulzer, B. Mielewska, F. Rondino, F. Zappa, B. P. Marinković, T. D. Märk, and P. Scheier, LEEMI IV-Negative Ions, 6-9 October 2005, Smolenice, Slovakia (unpublished).
8. A. R. Milosavljević, F. Blanco, J. B. Maljković, D. Šević, G. García, and B. P. Marinković, New J. Phys. NJOPFM 1367-2630 10, 103005 (2008). 10.1088/1367-2630/10/10/103005
9. B. C. Ibnescu, O. May, A. Monney, and M. Allan, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 9, 3163 (2007). 10.1039/b704656a
10. G. Vall-Llosera, M. A. Huels, M. Coreno, A. Kivimäki, K. Jakubowska, M. Stankiewicz, and E. Rechlew, ChemPhysChem CPCHFT 1439-4235 9, 1020 (2008). 10.1002/cphc.200700635
11. A. Giuliani, P. Limão-Vieira, D. Duflot, A. R. Milosavljević , B. P. Marinković, S. V. Hoffmann, N. Mason, J. Delwiche, and M. -J. Hubin-Franskin, Eur. Phys. J. D EPJDF6 1434-6060 51, 97 (2009). 10.1140/epjd/e2008-00154-7
12. NIST chemistry web book, http//:webbook.nist.gov.
13. J. L. Holmes and F. P. Lossing, Org. Mass Spectrom. ORMSBG 0030-493X 26, 537 (1991). 10.1002/oms.1210260603
14. P. Sulzer, S. Ptasińska, F. Zappa, B. Mielewska, A. R. Milosavljević, P. Scheier, and T. D. Märk, J. Chem. Phys. JCPSA6 0021-9606 125, 044304 (2006). 10.1063/1.2222370 (Pubitemid 44179399)
15. Š. Matejčik, V. Foltin, M. Stano, and J. D. Skaln, Int. J. Mass Spectrom. 223-224, 9 (2003). 10.1016/S1387-3806(02)00776-5 1387-3806
16. M. Stano, Š. Matejčik, J. D. Skalny, and T. D. Märk, J. Phys. B JPAPEH 0953-4075 36, 261 (2003). 10.1088/0953-4075/36/2/307
17. S. Matt, O. Echt, R. Wörgötter, V. Grill, P. Scheier, C. Liftshitz, and T. D. Märk, Chem. Phys. Lett. CHPLBC 0009-2614 264, 149 (1997). 10.1016/S0009-2614(96)01303-6
18. C. Winkler and T. D. Märk, Int. J. Mass Spectrom. Ion Process. IJMPDN 0168-1176 133, 157 (1994). 10.1016/0168-1176(94)03955-0
19. G. H. Wannier, Phys. Rev. PRVAAH 0096-8250 90, 817 (1953). 10.1103/PhysRev.90.817
20. T. Märk, J. Chem. Phys. JCPSA6 0021-9606 63, 3731 (1975). 10.1063/1.431864
21. See: http://originlab.com/.
22. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in C (Cambridge University Press, Cambridge, 1995).
23. C. Lifshitz, Eur. J. Mass Spectrom. EJMSCL 1469-0667 8, 85 (2002). 10.1255/ejms.476
24. S. Denifl, S. Matejčik, J. D. Skalny, and T. D. Märk, Int. J. Mass Spectrom. 248, 29 (2006). 10.1016/j.ijms.2005.10.007 1387-3806
25. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Gaussian, Inc., Wallingford CT, 2004.
26. K. B. Borisenko, S. Samdal, I. F. Shishkov, and L. V. Vilkov, J. Mol. Struct. JMOSB4 0022-2860 448, 29 (1998). 10.1016/S0022-2860(98)00364-0 (Pubitemid 28356056)
27. G. Berthier, B. Cadioli, E. Gallinella, A. Aamouche, and M. Ghomi, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 390, 11 (1997). 10.1016/S0166-1280(96) 04754-9
28. P. Papp, P. Mach, J. Urban, and Š. Matejčík, Facta Universitatis Series Phys. Chem. Technol. 6, 127 (2008). 10.2298/FUPCT0801127P
29. P. Hohenberg and W. Kohn, Phys. Rev. PRVAAH 0096-8250 136, B864 (1964). 10.1103/PhysRev.136.B864
30. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 140, A1133 (1965). 10.1103/PhysRev.140.A1133
31. The Challenge of d and f Electrons, edited by, D. R. Salahub, and, M. C. Zerner, (ACS, Washington, D.C., 1989).
32. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
33. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 5648 (1993). 10.1063/1.464913
34. A. D. McLean and G. S. Chandler, J. Chem. Phys. JCPSA6 0021-9606 72, 5639 (1980). 10.1063/1.438980
35. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 72, 650 (1980). 10.1063/1.438955
36. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. V. R. Schleyer, J. Comput. Chem. JCCHDD 0192-8651 4, 294 (1983). 10.1002/jcc.540040303
37. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 110, 4703 (1999). 10.1063/1.478385
38. See supplementary material at http://dx.doi.org/10.1063/1.3352422 E-JCPSA6-132-021010 for a complete list of reactions and reaction energies calculated at the B3LYP/6-311+G(2d,2p) level, as well as structures of cationic and neutral products.
39. W. J. Bouma, J. K. MacLeod, and L. Radom, J. Am. Chem. Soc. JACSAT 0002-7863 102, 2246 (1980). 10.1021/ja00527a018
40. The energetically most stable structure found in the Ref. (1-propen-2-ol) was not the most preferable in the present calculations performed by using higher level quantum chemical methods.
41. J. C. Traeger, Int. J. Mass Spectrom. 210-211, 181 (2001). 10.1016/S1387-3806(01)00424-9 1387-3806