Exploring rearrangements along the fragmentation pathways of diuron anion: A combined experimental and computational investigation

International Journal of Mass Spectrometry

Volumn 288, Issue 1-3, 2009, Pages 6-15

  Kanawati, Basem ^a   Harir, Mourad ^a   Schmitt Kopplin, Philippe ^a  

^a INSTITUTE OF EPIDEMIOLOGY   (Germany)

Author keywords

DCMU; DFT; Energy barrier; Fragmentation mechanism; FT ICR

Indexed keywords

EID: 70350573033     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijms.2009.07.010     Document Type: Article

References (51)

1. Environment Canada/Agriculture Canada, Pesticide Registrant Survey, 1987 report. Commercial Chemicals Branch, Conservation and Protection, Environment Canada, Ottawa, 1987.
2. Sørensen S.R., Bending G.D., Jacobsen C.S., Walker A., and Aamand J. FEMS Microbiol. Ecol. 45 (2003) 1-11
3. Croll B.T., Chadwick B., and Knight B. Water Supply 10 (1992) 111-120
4. Trebst A., and Draber W. Photosynth. Res. 10 (1986) 381-392
5. Oettmeier W. Herbicides and photosystem. In: Barber J. (Ed). Topics in Photosynthesis (1992), Elsevier, Amsterdam 349-408
6. Kleczkowski L.A. Annu. Rev. Plant Mol. Biol. 45 (1994) 339
7. Esposito E., Paulillo S.M., and Manfio G.P. Chemosphere 37 (1998) 541-548
8. Tixier C., Bogaerts P., Sancelme M., Bonnemoy F., Twagilimana L., Cuer A., Bohatier J., and Vaschambre H. Pestic. Manag. Sci. 56 (2000) 455-462
9. Amina A.K., Abdelaziz B., and Boule P. Photochem. Photobiol. Sci. 3 (2004) 145
10. Foresman J.B., and Frisch A. Exploring Chemistry with Electronic Structure Methods (1996), Gaussian Inc., Pittsburgh, PA, USA p. 64
11. Kanawati B., Herrmann F., Joniec S., Winterhalter R., and Moortgat G.K. Rapid Commun. Mass Spectrom. 22 (2008) 165
12. Kanawati B., and Wanczek K.P. Int. J. Mass Spectrom. 264 (2007) 164-174
13. Kumar R.S., Marwaha A., Bharatam P.V., and Mahajan M.P. J. Mol. Struct. 640 (2003) 1-12
14. Chandra A.K., and Uchimaru T. J. Phys. Chem. A 104 (2000) 9244
15. Chandra A.K., Michalska D., Wysokinsky R., and Zeegers-Huyskens T. J. Phys. Chem. A 108 (2004) 9593
16. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
17. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623-11627
18. Grützmacher H.F., Büchner M., and Zipse H. Int. J. Mass Spectrom. 241 (2004) 31
19. Büchner M., and Grützmacher H.F. Int. J. Mass Spectrom. 228 (2003) 167
20. Naumov S., Janovsky I., Knolle W., and Mehnert R. Phys. Chem. Chem. Phys. 6 (2004) 3933
21. Mariano D., Vera A., and Pierini A.B. Phys. Chem. Chem. Phys. 6 (2004) 2899
22. Ruiz-Gil L., Romero-Gonzalez R., Frenich A.G., and Vidal J.L.M. J. Chromatogr. A 1150 (2007) 267-278
23. Garcia-Reyes, Ferrer C., Thurman E.M., Fernandez-Alba A.R., and Ferrer I. J. Agric. Food Chem. 54 (2006) 6493
24. DePuy C.H., Grabowski J.J., and Bierbaum V.M. Science 218 (1982) 955
25. Kato S., Carrigan K.E., DePuy C.H., and Bierbaum V.M. Eur. J. Mass Spectrom. 10 (2004) 225-231
26. Bowie J.H. Mass Spectrom. Rev. 3 (1984) 161-207
27. Budzikiewicz H. Mass Spectrom. Rev. 5 (1986) 345-380
28. Kanawati B., Joniec S., Winterhalter R., and Moortgat G.K. Int. J. Mass Spectrom. 266 (2007) 97-113
29. Kanawati B., Joniec S., Winterhalter R., and Moortgat G.K. Rapid Commun. Mass Spectrom. 22 (2008) 2269-2279
30. Song Y.H., Chen H., and Cooks R.G. Rapid Commun. Mass Spectrom. 19 (2005) 3493
31. Demmers J.A.A., Rijkers D.T.S., Haverkamp J., Killian J.A., and Heck A.J.R. J. Am. Chem. Soc. 124 (2002) 11191
32. Lioe H., O'Hair R.A.J., and Reid G.E. J. Am. Soc. Mass Spectrom. 15 (2004) 65
33. Jorgensen T.J.D., Gardsvoll H., Ploug M., and Roepstorff P. J. Am. Chem. Soc. 127 (2005) 2785
34. Caravatti P., and Allemann M. Org. Mass Spectrom. 26 (1991) 514
35. Kanawati B., and Wanczek K.P. Rev. Sci. Instrum. 78 (2007) 074102
36. Kanawati B., and Wanczek K.P. Int. Mass Spectrom. 269 (2008) 12-23
37. Kanawati B., and Wanczek K.P. Int. Mass Spectrom. 274 (2008) 30-47
38. 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 D (2004), Gussian, Inc., Wallingford, CT
39. Schlegel H.B. J. Comput. Chem. 3 (1982) 214-218
40. Csaszar P., and Pulay P. J. Mol. Struct. 114 (1984) 31-34
41. Farkas O., and Schlegel H.B. Phys. Chem. Chem. Phys. 4 (2002) 11-15
42. Farkas O., and Schlegel H.B. J. Chem. Phys. 111 (1999) 10806
43. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154-2161
44. Gonzalez C., and Schlegel H.B. J. Phys. Chem. 94 (1990) 5523-5527
45. Schleyer P.V., Maerker C., Dransfeld A., Jiao H.J., and Hommes N. J. Am. Chem. Soc. 118 (1996) 6317-6318
46. Dodds J.L., McWeeny R., and Sadlej A.J. Mol. Phys. 41 (1980) 1419
47. Wolinski K., Hilton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
48. Dennington II R., Keith T., Millam J., Eppinnett K., Hovell W.L., and Gilliland R. GaussView, Version 3.0.9 (2003), Semichem Inc., Shawnee Mission, KS
49. Bharatam P.V., Moudgil R., and Kaur D. J. Phys. Chem. A 107 (2003) 1627-1634
50. Diefenbach M., and Schwarz H. Chem. Eur. J. 11 (2005) 3058-3063
51. Hammond G.S. J. Am. Chem. Soc. 77 (1955) 334-338