Fragmentations of singly charged ethanol cation: An ab initio/RRKM study

Journal of Molecular Structure: THEOCHEM

Volumn 761, Issue 1-3, 2006, Pages 159-169

  Lu, Hsiu Feng ^a   Li, F Y ^b   Nagaya, K ^a   Hayashi, M ^c   Mishima, K ^a   Lin, S H ^a  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b NATIONAL CHUNG HSING UNIVERSITY   (Taiwan)

^c NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

Anharmonic frequencies; Fragmentation; RRKM; Singly charged ethanol radical cation; Theoretical study

Indexed keywords

EID: 33645387025     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.12.029     Document Type: Article

References (48)

1. For example A.M. White, D.B. Matthews, and P.J. Best Hippocampus 10 2000 88
2. K. Singletary Alcohol. Clin. Exp. Res. 21 1997 334
3. A.J. Barak, H.C. Beckenhauer, and D.J. Tuma Alcohol 13 1996 395
4. R.F. Klein Alcohol. Clin. Exp. Res. 21 1997 392
5. J.P. Nunes, and M.S. Faria Nephrol. Dial. Transplant. 10 1995 2340
6. D.N. Criddle, M.G.T. Raraty, J.P. Neoptolemos, A.V. Tepikin, O.H. Petersen, and R. Sutton Proc. Natl Acad. Sci. USA 101 2004 10738
7. R. Pawlak, J.P. Melchor, T. Matys, A.E. Skrzypiec, and S. Strickland Proc. Natl Acad. Sci. USA 102 2005 443
8. M. Laposata Prog. Lipid Res. 37 1998 307
9. For example A. Cho Science 303 2004 942
10. A.E. Comyns Focus Catal. 4 2004 1
11. S.J.B. Duff, and W.D. Murray Bioresour. Technol. 55 1996 1
12. S.G. Poulopoulos, D.P. Samaras, and C.J. Philippopoulos Atmos. Environ. 35 2001 4399
13. E. Quertemont, and S. Tambour Trends Pharmacol. Sci. 25 2004 130
14. M. De Lorgeril, and P. Salen Lancet 353 1999 1067
15. G. Mazarevica, J. Diewok, J.R. Baena, E. Rosenberg, and B. Lendl Appl. Spectrosc. 58 2004 804
16. J.P. van Dijken, A. van Tuijl, M.A.H. Luttik, W.J. Middelhoven, and J.T. Pronk J. Bacteriol. 184 2002 672
17. H. Tao, R. Gonzalez, A. Martinez, M. Rodriguez, L.O. Ingram, J.F. Preston, and K.T. Shanmugam J. Bacteriol. 183 2001 2979
18. J.G. Burr J. Phys. Chem. 61 1957 1477
19. D.V. Raalte, and A.G. Harrison Can. J. Chem. 41 1963 3118
20. M.E. Russell, and W.A. Chupka J. Phys. Chem. 75 1971 3797
21. C. Wesdemiotis, P.O. Danis, R. Feng, J. Tso, and F.W. McLafferty J. Am. Chem. Soc. 107 1985 8059
22. M. Kosevich, G. Czira, O.A. Boryak, V.S. Shelkovsky, and K. Vékey Rapid Commun. Mass Spectrom. 11 1997 1411
23. Y.J. Shi, S. Consta, A.K. Das, B. Mallik, D. Lacey, and R.H. Lipson J. Chem. Phys. 116 2002 6990
24. L. Griffin, J.C. Traeger, C.E. Hudson, and D.J. McAdoo Int. J. Mass Spectrom. 217 2002 23
25. R. Rejoub, C.D. Morton, B.G. Lindsay, and R.F. Stebbings J. Chem. Phys. 118 2003 1756
26. R. Itakura, K. Yamanouchi, T. Tanabe, T. Okamoto, and F. Kannari J. Chem. Phys. 119 2003 4179
27. Z. Herman J. Am. Soc. Mass Spectrom. 14 2003 1360
28. F.A. Rajagara, M. Krishnamurthy, and D. Mathur J. Chem. Phys. 119 2003 12224
29. S.-T. Tsai, J.-C. Jiang, M.-F. Lin, Y.T. Lee, and C.-K. Ni J. Chem. Phys. 120 2004 8979
30. J. Chen, R. Ma, H. Ren, X. Li, H. Yang, and Q. Gong Int. J. Mass Spectrom. 241 2005 25
31. The National Institute of Standards and Technology (NIST) Chemistry Webbook. Available from: http://webbook.nist.gov/chemistry/
32. W.J. Bouma, R.H. Nobes, and L. Radom J. Am. Chem. Soc. 105 1983 1743
33. J.W. Gauld, and L. Radom Chem. Phys. Lett. 275 1997 28
34. S.D. Wetmore, D.M. Smith, B.T. Golding, and L. Radom J. Am. Chem. Soc. 123 2001 7963
35. S.D. Wetmore, D.M. Smith, J.T. Bennett, and L. Radom J. Am. Chem. Soc. 124 2002 14054
36. 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, J.A. Pople, GAUSSIAN 03, Revision B. 03, Gaussian Inc., Wallingford, CT, 2004.
37. H. Zipse J. Am. Chem. Soc. 117 1995 11798
38. H. Köppel, W. Domcke, L.S. Cederbaum, and W. von Niessen J. Chem. Phys. 69 1978 4252
39. M. Shiotani, Y. Nagata, and J. Sohma J. Am. Chem. Soc. 106 1984 4640
40. L.A. Curtiss, D.J. Lucas, and J.A. Pople J. Chem. Phys. 102 1995 3292
41. B. Ruscic, and J. Berkowitz J. Chem. Phys. 101 1994 10936
42. C.E. Hudson, and D.J. McAdoo Int. J. Mass Spectrom. 232 2004 17
43. R.H. Nobes, W.R. Rodwell, W.J. Bouma, and L. Radom J. Am. Chem. Soc. 103 1981 1913
44. J. Liu, B. Van Devener, and S.L. Anderson J. Chem. Phys. 119 2003 200
45. \\1,3\C, 0, 0.1280170156, -0.6049967927, -0.2985688002\C, 0, -1.2814878116, -0.5904601277, -0.1719263129\H, 0, 0.5281318834, -0.5563234261, -1.3121222748\H, 0, 0.6818298009, -1.2689986752, 0.3719605459\H, 0, -1.9983258782, -0.8656002207, 0.5947752806\O, 0, 0.7118806037, 0.8999488252, 0.3608074953\H, 0, 0.3272770719, 1.6845834797, -0.077307577\H, 0, 1.6868670682, 0.9794897631, 0.3592047418\\.
46. Harmonic frequencies of TS-2→41.5689i, 12.306, 37.278, 77.8987, 122.0757, 126.7803, 832.5868, 901.0228, 1066.3469, 1093.0791, 1355.5242, 1420.4699, 1420.6676, 1433.274, 1586.7051, 3123.3977, 3130.6824, 3286.8125, 3315.0975, 3315.3085, 3664.9085. Anharmonic frequencies of TS-2→41.56893i, 37.27788, 77.89889, 122.07563, 126.78025, 832.58687, 901.02276, 1066.34687, 1093.07907, 1355.52426, 1420.46997, 1420.66759, 1433.27399, 1586.70506, 3123.39771, 3130.68237, 3286.81248, 3315.09752, 3315.30849, 3664.90845.
47. S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, and W.G. Mallard J. Phys. Chem. Ref. Data 17 Suppl. 1 1988
48. K.M.A. Refaey, and W.A. Chupka J. Chem. Phys. 48 1968 5205