Ab initio and DFT conformational study on nitrosamine (H2N-N=O) and N-Nitrosodimethylamine [(CH3)2N-N=O]

Structural Chemistry

Volumn 22, Issue 3, 2011, Pages 497-507

  Do Monte, Silmar A ^a   Ventura, Elizete ^a   Da Costa, Tamires F ^a   De Santana, Sidney R ^a  

^a FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

Author keywords

Ab initio; DFT; Nitrosamine; Structure

Indexed keywords

EID: 80051804502     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-010-9721-8     Document Type: Article

References (42)

1. Baker LA, Su S (1998) Chem Phys 228:9
2. Hancock G, Lange W, Lenzi M, Weige KH (1975) Chem Phys Lett 33:168
3. Walch SP (1993) J Chem Phys 99:5295
4. Diau EW-G, Smith SC (1997) J Chem Phys 106:9236
5. Casewit CJ, Goddard WA III (1982) J Am Chem Soc 104:3280
6. Nguyen DA, Iwaniw MA, Fogler HS (2003) Chem Eng Sci 58:4351
7. Jacox ME, Thompson WE (2005) J Chem Phys 123:064501
8. Crowley JN, Sodeau JR (1990) J Phys Chem 94:8103
9. Loeppky RN, Michejda CJ (1994) (eds) Nitrosamines and related N-nitroso compounds: chemistry and biochemistry. ACS Symposium Series 553. American Chemical Society, Washington, DC
10. Lijinsky W (1992) Chemistry and biology of N-nitroso compounds. Cambridge, Cambridge University Press
11. Preussmann R, Stewart BW, Searle CE (1984) (eds) Chemical carcinogens, vol 2, 2nd edn. ACS Monography 182, Washington, DC
12. Leoppky RN, Outram JR (1982) In nitroso compounds: occurrence and biological effects. IARC Scientific Publishers, Lyon
13. IARC (1978) Some N-nitroso compounds. IARC monographs on the evaluation of the carcinogenic risk of chemicals to humans, vol 17. IARC, Lyon
14. Daniel P, Arenas JF, Otero JC, Soto J (2007) J Org Chem 72:4741
15. Wanno B, Ruangpornvisuti V (2006) J Mol Struct (Theochem) 766:159
16. Miura M, Sakamoto S, Yamaguchi K, Ohwada T (2000) Tetrahedron Lett 41:3637
17. Ohwada T, Miura M, Tanaka H, Sakamoto S, Yamaguchi K, Ikeda H, Inagaki S (2001) J Am Chem Soc 123:10164
18. Cho K-H (2005) Bull Korean Chem Soc 26:32
19. Sarker H, Greer ML, Blackstock SC (1996) J Org Chem 61:3177
20. Xu N, Goodrich LE, Lehnert N, Powell DR, Richter-Addo GB (2010) Inorg Chem 49:4405
21. Looney CE, Phillips WD, Reilly EL (1957) J Am Chem Soc 79:6136
22. Krebs B, Mandt J (1975) Chem Ber 108:1130
23. Rademacher P, Stølevik R (1969) Acta Chem Scand 23:660
24. Walker AR, Lou Q, Bohn RK, Novick SE (1995) J Mol Struct (Theochem) 346:187
25. Crawford M-J, Klapötke TM, Liebman JF (2000) J Fluor Chem 102:119
26. Geith J, Klapötke TM, Harcourt RD, Wolynec PPZ (2001) Naturforsch 56b:571
27. Peláez D, Arenas JF, Otero JC, Soto J (2006) J Chem Phys 125:164311
28. Harrison JA, MacLagan RGAR, Whyte RA (1986) Chem Phys Lett 130:98
29. Becke AD (1993) J Chem Phys 98:5648
30. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98:11623
31. Møller C, Plesset MS (1934) Phys Rev 46:618
32. Bartlett RJ, Silver DM (1975) J Chem Phys 62:3258
33. Scuseria GE, Janssen CL, Schaefer HF III (1988) J Chem Phys 89:7382
34. Dunning TH Jr (1989) J Chem Phys 90:1007
35. Foster JP, Reed AE, Carpenter JE, Weinhold F (1980) J Am Chem Soc 102:7211
36. Glendening ED, Reed AE, Carpenter JE, Weinhold F (1988) NBO version 3.1
37. Reed AE, Curtiss LA, Weinhold F (1988) Chem Rev 88:899
38. Reed AE, Weinstock RB, Weinhold F (1985) J Chem Phys 83:735
39. Martin F, Zipse H (2005) J Comput Chem 26:97
40. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, 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 JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision E01. Gaussian Inc., Wallingford, CT 41. http://cccbdbnistgov/vibscalejustasp
41. Sadlej-Sosnowska N, Krygowski TM (2009) Chem Phys Lett 476:191
42. Levin IW, Milne GWA, Axenrod T (1970) J Chem Phys 53:2505