Electronic structures, stabilities, and spectroscopies of the fullerene derivatives C68X4 (X = H, F, Cl)

Journal of Molecular Structure: THEOCHEM

Volumn 945, Issue 1-3, 2010, Pages 33-38

  Xu, Lei ^a   Shao, Xueguang ^a   Cai, Wensheng ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

C68X4; Charge population; Ground state; IR and NMR spectra; Nonclassical fullerene

Indexed keywords

EID: 77549086541     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2010.01.002     Document Type: Article

References (36)

1. Kroto H.W. Nature 329 (1987) 529
2. Xie S.Y., Gao F., Lu X., Huang R.B., Wang C.R., Zhang X., Liu M.L., Deng S.L., and Zheng L.S. Science 304 (2004) 699
3. Wang C.R., Shi Z.Q., Wan L.J., Lu X., Dunsch L., Shu C.Y., Tang Y.L., and Shinohara H. J. Am. Chem. Soc. 128 (2006) 6605
4. Han X., Zhou S.J., Tan Y.Z., Wu X., Gao F., Liao Z.J., Huang R.B., Feng Y.Q., Lu X., Xie S.Y., and Zheng L.S. Angew. Chem. Int. Ed. 47 (2008) 5340
5. Tan Y.Z., Han X., Wu X., Meng Y.Y., Zhu F., Qian Z.Z., Liao Z.J., Chen M.H., Lu X., Xie S.Y., Huang R.B., and Zheng L.S. J. Am. Chem. Soc. 130 (2008) 15240
6. Chen D.L., Tian W.Q., Feng J.K., and Sun C.C. ChemPhysChem 8 (2007) 2386
7. Gao X.F., and Zhao Y.L. J. Comput. Chem. 28 (2007) 795
8. Yan Q.B., Zheng Q.R., and Su G. Carbon 45 (2007) 1821
9. Yan Q.B., Zheng Q.R., and Su G. J. Phys. Chem. C 111 (2007) 549
10. Fowler P.W., Heine T., Manolopoulos D.E., Mitchell D., Orlandi G., Schmidt R., Seifert G., and Zerbetto F. J. Phys. Chem. 100 (1996) 6984
11. Albertazzi E., Domene C., Fowler P.W., Heine T., Seifert G., Alsenoy C.V., and Zerbetto F. Phys. Chem. Chem. Phys. 1 (1999) 2913
12. Ayuela A., Fowler P.W., Mitchell D., Schmidt R., Seifert G., and Zerbetto F. J. Phys. Chem. 100 (1996) 15634
13. Cui Y.H., Chen D.L., Tian W.Q., and Feng J.K. J. Phys. Chem. A 111 (2007) 7933
14. Zhao X., Slanina Z., Ozawa M., Osawa E., Deota P., and Tanabe K. Fullerene Sci. Technol. 8 (2000) 595
15. Qian W., Chuang S.C., Amador R.B., Jarrosson T., Sander M., Pieniazek S., Khan S.I., and Rubin Y. J. Am. Chem. Soc. 125 (2003) 2066
16. Troshin P.A., Avent A.G., Darwish A.D., Martsinovich N., Abdul-Sada A.K., Street J.M., and Taylor R. Science 309 (2005) 278
17. Chen D.L., Tian W.Q., Feng J.K., and Sun C.C. J. Phys. Chem. B 111 (2007) 5167
18. Hou J.Q., and Kang H.S. J. Comput. Chem. 28 (2007) 1417
19. Sun L.L., Tang S.W., Chang Y.F., Wang Z.L., and Wang R.S. J. Comput. Chem. 29 (2008) 2631
20. Stevenson S., Fowler P.W., Heine T., Duchamp J.C., Rice G., Glass T., Harich K., Hajdu E., Bible R., and Dorn H.C. Nature 408 (2000) 427
21. Shi Z.Q., Wu X., Wang C.R., Lu X., and Shinohara H. Angew. Chem. Int. Ed. 45 (2006) 2107
22. Hou J.Q., and Kang H.S. J. Phys. Chem. A 111 (2007) 1111
23. Yang S.F., Popov A.A., and Dunsch L. Chem. Commun. (2008) 2885
24. Rapta P., Popov A.A., Yang S., and Dunsch L. J. Phys. Chem. A 112 (2008) 5858
25. Chen D.L., Tian W.Q., Feng J.K., and Sun C.C. ChemPhysChem 9 (2008) 454
26. Yang S.F., Kalbac M., Popov A., and Dunsch L. Chem. Eur. J. 12 (2006) 7856
27. Fowler P.W., and Manolopoulos D.E. An Atlas of Fullerenes (1995), Oxford University Press, Oxford
28. Dewar M.J.S., and Thiel W. J. Am. Chem. Soc. 99 (2002) 4899
29. James J.P.S. J. Comput. Chem. 10 (1989) 209
30. Chen Z.F., and Thiel W. Chem. Phys. Lett. 367 (2003) 15
31. Gao Y.D., and Herndon W.C. J. Am. Chem. Soc. 115 (2002) 8459
32. Becke A.D. J. Chem. Phys. 98 (1993) 5648
33. Lu X., Chen Z.F., Thiel W., Schleyer P.V., Huang R.B., and Zheng L.S. J. Am. Chem. Soc. 126 (2004) 14871
34. Wolinski K., Hinton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
35. Frisch M.J., Trucks G.W., Schlegel H.B., et al. GAUSSIAN 03, Revision C.02 (2004), Gaussian Inc., Wallingford, CT
36. Taylor R., Hare J.P., Abdul-Sada A.K., and Kroto H.W. J. Chem. Soc. Chem. Commun. (1990) 1423