Comparative study of the D5h and Ih isomers of Sc3NC@C80 and Sc3N@C80

Computational and Theoretical Chemistry

Volumn 1014, Issue , 2013, Pages 56-59

  Gao, Yuguo ^a   Zhang, Fuwei ^a   Meng, Qingya ^a   Sun, Xiaoping ^a   Wang, Donglai ^a  

^a ANSHAN NORMAL UNIVERSITY   (China)

Author keywords

D5h Sc3NC@C80; Endohedral fullerene; Stability

Indexed keywords

EID: 84876865329     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.03.026     Document Type: Article

References (42)

1. Shinohara H. Endohedral metallofullerenes. Rep. Prog. Phys. 2000, 63:843-892.
2. Dunsch L., Yang S.F. Metal nitride cluster fullerenes: their current state and future prospects. Small 2007, 3:1298-1320.
3. Chaur M.N., Melin F., Ortiz A.L., Echegoyen L. Chemical, Electrochemical, and Structural Properties of Endohedral Metallofullerenes. Angew. Chem., Int. Ed. 2009, 48:7514-7538.
4. Tan Y.Z., Xie S.Y., Huang R.B., Zheng L.S. The stabilization of fused-pentagon fullerene molecules. Nat. Chem. 2009, 1:450-458.
5. Yamada M., Akasaka T., Nagase S. Endohedral metal atoms in pristine and functionalized fullerene cages. Acc. Chem. Res. 2010, 43:92-102.
6. Lu X., Akasaka T., Nagase S. Chemistry of endohedral metallofullerenes: the role of metals. Chem. Commun. 2011, 47:5942-5957.
7. Rodríguez-Fortea A., Balch A.L., Poblet J.M. Endohedral metallofullerenes: a unique host-guest association. Chem. Soc. Rev. 2011, 40:3551-3563.
8. Rudolf M., Wolfrum S., Guldi D.M., Feng L., Tsuchiya T., Akasaka T., Echegoyen L. Endohedral metallofullerenes-filled fullerene derivatives towards multifunctional reaction center mimics. Chem. Eur. J. 2012, 18:5136-5148.
9. Chai Y., Guo T., Jin C.M., Haufler R.E., Chibante L.P.F., Fure J., Wang L.H., Alford J.M., Smalley R.E. Fullerenes with metals inside. J. Phys. Chem. 1991, 95:7564-7568.
10. Shi Z.Q., Wu X., Wang C.R., Lu X., Shinohara H. Isolation and characterization of Sc2C2@C68: a metal-carbide endofullerene with a non-iprcarbon cage. Angew. Chem., Int. Ed. 2006, 45:2107-2111.
11. Stevenson S., Fowler P.W., Heine T., Duchamp J.C., Rice G., Glass T., Harich K., Hajdu E., Bible R., Dorn H.C. Materials science: a stable non-classical metallofullerene family. Nature 2000, 408:427-428.
12. Olmstead M.M., Bettencourt-Dias A.de., Duchamp J.C., Stevenson S., Marciu D., Dorn H.C., Balch A.L. Isolation and structural characterization of the endohedral fullerene Sc3N@C78. Angew. Chem., Int. Ed. 2001, 40:1223-1225.
13. Stevenson S., Rice G., Glass T., Harich K., Croner F., Jordan M.R., Craft J., Hadju E., Bible R., Olmstead M.M., Maitra K., Fisher A.J., Balch A.L., Dorn H.C. Small-bandgap endohedral metallofullerenes in high yield and purity. Nature 1999, 401:55-57.
14. 80. J. Am. Chem. Soc. 2008, 130:11844-11845.
15. 82 fullerene cage: a new form of endohedral clusterfullerenes. J. Am. Chem. Soc. 2010, 132:5413-5421.
16. Fowler P.W., Manolopoulos D.E. An Atlas of Fullerenes 1995, Clarendon Press, Oxford.
17. 80. Angew. Chem., Int. Ed. Engl. 1996, 35:1732-1734.
18. 80 fullerene. Chem. Commun. 2000, 557-558.
19. 12. J. Am. Chem. Soc. 2006, 128:15793-15798.
20. 80. Chem. Phys. Lett. 1995, 245:230-236.
21. 80 isomers. Int. J. Quantum Chem. 2006, 106:2222-2228.
22. 80: first evidence for circular motion of metal atoms in endohedral dimetallofullerenes. Angew. Chem., Int. Ed. Engl. 1997, 36:1643-1645.
23. 80 metallofullerene. J. Am. Chem. Soc. 2001, 123:9679-9680.
24. 80: two-dimensional circulation of encapsulated metal atoms inside a fullerene cage. Chem. Eur. J. 2009, 15:9486-9493.
25. 5h symmetry. Chem. Phys. Lett. 2003, 375:655-659.
26. 80 isomers. ChemPhysChem 2004, 5:1445-1449.
27. 80 by selective chemical oxidation. J. Am. Chem. Soc. 2005, 127:10885-10888.
28. 2n (39≤n≤43) clusterfullerene family. Chem. Eur. J. 2005, 11:706-711.
29. 3N in carbon cages: the influence of cluster size and bond strength. Angew. Chem. Int. Ed. 2005, 44:1557-1560.
30. Yang S., Dunsch L. A large family of dysprosium-based trimetallic nitride endohedral fullerenes: Dy3N@C2n (39≤n≤44). J. Phys. Chem. B 2005, 109:12320-12328.
31. 80. Chem. Eur. J. 2006, 12:413-419.
32. 80. J. Am. Chem. Soc. 2007, 129:2035-2043.
33. h. J. Am. Chem. Soc. 2010, 132:16362-16364.
34. 2. J. Phys. Chem. C 2011, 115:23755-23759.
35. 2n (2n=68, 78 and 80). Phys. Chem. Chem. Phys. 2010, 12:12442-12449.
36. 84: a theoretical prediction. Phys. Chem. Chem. Phys. 2012, 14:15099-15105.
37. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
38. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
39. Frisch M.J., Trucks G.W., Schlegel H.B., et al. GAUSSIAN 03, Revision C.02 2004, Gaussian, Inc., Wallingford, CT.
40. Liu X., Schmalz T.G., Klein D.J. Favorable structures for higher fullerenes. Chem. Phys. Lett. 1992, 188:550-554.
41. Popov A.A., Dunsch L., Structure J. Stability, and Cluster-Cage interactions in nitride clusterfullerenes M3N@C2n (M) Sc, Y; 2n) 68-98): a density functional theory study. Am. Chem. Soc. 2007, 129:11835-11849.
42. 80: a density functional theory study. Chem. Phys. Lett. 2000, 328:387-395.