Theoretical investigation of the electronic structure of 1-(3,4; 3,5 and 3,6-bis-selenocyanato-phenyl) pyrrolidinofullerenes

Journal of Organometallic Chemistry

Volumn 691, Issue 22, 2006, Pages 4589-4594

  Jalbout, Abraham F ^a   Trzaskowski, Bartosz ^b   Hameed, Ali Jameel ^c  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b University of Arizona   (United States)

^c UNIVERSITY OF BASRAH   (Iraq)

Author keywords

DFT; Fullerene; Fulleropyrrolidine; Selenium; Selenocyanate

Indexed keywords

DENSITY FUNCTIONAL THEORY; FULLEROPYRROLIDINE; PYRROLIDINOFULLERENES; SELENOCYANATE;

ELECTRONIC STRUCTURE; ISOMERS; PROBABILITY DENSITY FUNCTION; SELENIUM;

FULLERENES;

EID: 33749571383     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2006.06.041     Document Type: Article

References (29)

1. Dresselhaus M.S., Dresselhaus G., and Eklund P.C. Science of Fullerenes and Carbon Nanotubes (1996), Academic Press, San Diego
2. Kadish K.M., and Ruoff R.S. Fullerenes Chemistry, Physics and Technology (2000), John Wiley and Sons, New York
3. Dai L., He P., and Li S. Nanotechnology 14 (2003) 1081
4. Hirsch A., and Brettreich M. Fullerenes: Chemistry and Reactions (2005), Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim pp. 1-48
5. Da Ros T., Spalluto G., and Prato M. Croat. Chem. Acta 74 (2001) 743
6. Friedman S.H., Ganapathi P.S., Rubin Y., and Kenyon G.L. J. Med. Chem. 41 (1998) 2424
7. Friedman S.H., DeCamp D.L., Sijbesma R.P., Srdanov G., Wudl F., and Kenyon G.L. J. Am. Chem. Soc. 115 (1993) 6506
8. Tokuyama H., Yamago S., Nakamura E., Shiraki T., and Sugiura Y. J. Am. Chem. Soc. 115 (1993) 7918
9. Bosi S., Da Ros T., Castellano S., Banfi E., and Prato M. Bioorg. Med. Chem. Lett. 10 (2000) 1043
10. Dugan L.L., Turetsky D.M., Du C., Lobner D., Wheeler M., Almli C.R., Shen C.K.-F., Luh T.-Y., Choi D.W., and Lin T.-S. Proc. Natl. Acad. Sci. U.S.A. 94 (1997) 9434
11. Shamberger R.J. In: Frieden E. (Ed). Biochemistry of Selenium (1983), Plenum, New York Chapter 7
12. Sugie S., Tanaka T., and El-Bayoumy K. J. Health Sci. 46 (2000) 422
13. Sinha R., and El-Bayoumy K. Curr. Cancer Drug Targets 4 (2004) 13
14. Fleming J., Ghose A., and Harrison P.R. Nutr. Cancer 40 (2001) 42
15. Medina D., Thompson H., Ganther H., and Ip C. Nutr. Cancer 40 (2001) 12
16. Thilgen C., Sergeyev S., and Diederich F. Top. Curr. Chem. 1 (2004) 248
17. Nakamura E., Isobe H., Tomita N., Sawamura M., Jinno S., and Okayama H. Angew. Chem. Int. Ed. 39 (2000) 4254
18. Sawamura M., Iikura H., and Nakamura E. J. Am. Chem. Soc. 118 (1996) 12850
19. Maggini M., Scorrano G., and Prato M. J. Am. Chem. Soc. 115 (1993) 9798
20. Frisch M.J., et al. gaussian03, Revision B.05 (2003), Gaussian, Inc.
21. Becke A.D. J. Chem. Phys. 98 (1993) 5648
22. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1998) 785
23. Keith T.A., and Bader R.F.W. Chem. Phys. Lett. 194 (1992) 1
24. Maseras F., and Morokuma K. J. Comput. Chem. 16 (1995) 1179
25. Rappé A.K., Casewit C.J., Colwell K.S., Goddard III W.A., and Skiff W.M. J. Am. Chem. Soc. 114 (1992) 10024
26. A.J. Hameed, A.F. Jalbout, B. Trzaskowski, Theoretical study of molecular and electronic structure of 2-Se-(2-methyl-2-propenyl)-1-benzoic acid, Int. J. Quantum Chem., in press, doi:10.1002/qua.21072.
27. P.J. Linstrom, W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, July 2001, National Institute of Standards and Technology, Gaithersburg MD, 20899. Available from: .
28. Jalbout A.F., Nazara F., and Turker L. J. Mol. Struct. (THEOCHEM) 627 (2004) 1
29. J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electron Structure Methods, second ed., 1996, pp. 195-196.