Citation: LIU Xue-Sen, LEI Dan, GAN Li-Hua. Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆[J]. Acta Physico-Chimica Sinica, ;2016, 32(4): 929-934. doi: 10.3866/PKU.WHXB201601221 shu

Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆

1.
School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, P. R. China

Corresponding author: GAN Li-Hua,
Received Date: 10 November 2015
Available Online: 19 January 2016
Fund Project: 国家自然科学基金(51272216) (51272216)中央高校基金(XDJK2014B032)资助项目 (XDJK2014B032)

Metallic sulfide fullerenes are compounds with novel structures. Currently, it is an important task to clarify the structures and properties of metallic sulfide fullerenes. Asystematic study is performed on Sc₂S@C₈₆ by the density functional theory (DFT) method. The calculated results show that the lowest-energy isomer is IPR-satisfying Sc₂S@C₈₆:63751 (the 9th isomer of C86 in the isolated pentagon rule (IPR)-only sequence), sharing the same cage with Sc2C2@C86. The second lowest energy isomer is not an isolated-pentagon-rule (non-IPR) Sc₂S@C₈₆:63376. Natural bond orbit (NBO) and theory of atoms in molecules (AIM) analyses show that there are charge transfer and covalent interactions between the encaged cluster and parent cage. The effect of temperature on the concentration is evaluated and the results show that several isomers of Sc₂S@C₈₆ may coexist at the high temperature conditions used for producing metallofullerenes. The IR spectra of the two lowest energy isomers are provided to help experimentally identify the structure of Sc₂S@C₈₆ in the future.
- Metallofullerene,
- Structure,
- Property,
- Charge transfer,
- Density functional theory
1. [1]
  (1) Popov, A. A.; Yang, S. Chem. Rev. 2013, 113, 5989. doi: 10.1021/cr300297r
2. [2]
  (2) Chai, Y.; Guo, T.; Jin, C.; Haufler, R. E.; Chibante, L. P. F.; Fure, J.;Wang, L.; Alford, J. M. J. Phys. Chem. 1991, 95, 7564.
3. [3]
  (3) Akasaka, T.; Nagase, S. Endofullerenes: A New Family of Carbon Clusters; Kluwer Academic: Dordrecht, 2002; pp 1-11.
4. [4]
  (4) Stevenson, S.; Fowler, P.W.; Heine, T.; Duchamp, J. C.; Rice, G.; Glass, T.; Harich, K.; Hajdu, E.; Bible, R.; Dorn, H. C. Nature 2000, 408, 427. doi: 10.1038/35044199
5. [5]
  (5) Wang, T. S.; Chen, N.; Xiang, J. F.; Li, B.;Wu, J. Y.; Xu, W.; Jiang, L.; Tan, K.; Shu, C. Y.;Wang, C. R. J. Am. Chem. Soc. 2009, 131, 16646. doi: 10.1021/ja9077842
6. [6]
  (6) Jiang, L.;Wang, T. S.; Shu, C. Y.;Wang, C. R. Sci. Sin. Chim. 2011, 41, 629. [蒋礼, 王太山, 舒春英, 王春儒. 中国科学, 2011, 41, 629.] doi: 10.1360/032010-950
7. [7]
  (7) Nishibori, E.; Takata, M.; Sakata, M.; Taninaka, A.; Shinohara, H. Angew. Chem. Int. Edit. 2001, 40, 2998. doi: 10.1002/1521-3773
8. [8]
  (8) Shinohara, H. Rep. Prog. Phys. 2000, 63, 843. doi: 10.1088/0034-4885/63/6/201
9. [9]
  (9) Dunsch, L.; Yang, S. F. Phys. Chem. Chem. Phys. 2007, 9, 3067. doi: 10.1039/b704143h
10. [10]
  (10) Campanera, J. M.; Bo, C.; Poblet, J. M. Angew. Chem. Int. Edit. 2005, 44, 7230. doi: 10.1002/anie.200501791
11. [11]
  (11) Krause, M.; Hulman, M.; Kuzmany, H.; Dubay, O.; Kresse, G.; Vietze, K.; Seifert, G.;Wang, C.; Shinohara, H. Phys. Rev. Lett. 2004, 93, 137403. doi: 10.1103/PhysRevLett.93.137403
12. [12]
  (12) Lezzi, E. B.; Duchamp, J. C.; Fletcher, K. R.; Glass, T. E.; Dorn, H. C. Nano Lett. 2002, 2, 1187. doi: 10.1021/nl025643m
13. [13]
  (13) Inakuma, M.; Kato, H.; Taninaka, A.; Shinohara, H.; Enoki, T. J. Phys. Chem. B 2003, 107, 6965. doi: 10.1021/jp0275600
14. [14]
  (14) Fatouros, P. P.; Shultz, M. D. Nanomedicine 2013, 8, 1853. doi: 10.2217/nnm.13.160
15. [15]
  (15) Zhang, J.; Liu, K.; Xing, G.; Ren, T.;Wang, S. J. Radioanal. Nucl. Chem. 2007, 272, 605. doi: 10.1007/s10967-007-0632-0
16. [16]
  (16) Lu, X.; Feng, L.; Akasaka, T. Chem. Soc. Rev. 2012, 41, 7723. doi: 10.1039/c2cs35214a
17. [17]
  (17) Dunsch, L.; Yang, S. F.; Zhang, L.; Svitova, A.; Oswald, S.; Popov, A. A. J. Am. Chem. Soc. 2010, 132, 5413. doi: 10.1021/ja909580j
18. [18]
  (18) Chen, N.; Chaur, M. N.; Moore, C.; Pinzón, J. R.; Valencia, R.; Rodríguez-Fortea, A.; Poblet, J. M.; Echegoyen, L. Chem. Commun. 2010, 46, 4818. doi: 10.1039/c0cc00835d
19. [19]
  (19) Kroto, H.W. Nature 1987, 329, 529. doi: 10.1038/329529a0
20. [20]
  (20) Campbell, E. E. B.; Fowler, P.W.; Mitchell, D.; Zerbetto, F. Chem. Phys. Lett. 1996, 250, 544. doi: 10.1016/0009-2614(96)00055-3
21. [21]
  (21) Albertazzi, E.; Domene, C.; Fowler, P.W.; Heine, T.; Seifert, G.; Alsenoy, C. V.; Zerbetto, F. Phys. Chem. Chem. Phys. 1999, 1, 2913. doi: 10.1039/a901600g
22. [22]
  (22) Chen, N.; Beavers, C. M.; Mulet-Gas, M.; Rodríguez-Fortea, A.; Munoz, E. J.; Li, Y. Y.; Olmstead, M. M.; Balch, A. L.; Poblet, J. M.; Echegoyen, L. J. Am. Chem. Soc. 2012, 134, 7851. doi: 10.1021/ja300765z
23. [23]
  (23) Xie, S. Y.; Gao, F.; Lu, X.; Huang, R. B.;Wang, C. R.; Zhang, X.; Liu, M. L.; Deng, S. L.; Zheng, L. S. Science 2004, 304, 699. doi: 10.1126/science.1095567
24. [24]
  (24) Yang, S. F.; Popov, A. A.; Dunsch, L. Angew. Chem. Int. Edit. 2007, 46, 1256. doi: 10.1002/anie.200603281
25. [25]
  (25) Kobayashi, K.; Nagase, S. J. Am. Chem. Soc. 1997, 119, 12693. doi: 10.1021/ja9733088
26. [26]
  (26) Wang, C. R.; Kai, T.; Tomiyama, T.; Yoshida, T.; Kobayashi, Y.; Nishibori, E.; Takata, M.; Sakata, M.; Shinohara, H. Nature 2000, 408, 426. doi: 10.1038/35044195
27. [27]
  (27) Kato, H.; Taninaka, A.; Sugal, T.; Shinohara, H. J. Am. Chem. Soc. 2003, 125, 7782. doi: 10.1021/ja0353255
28. [28]
  (28) Brinkmann, G.; Friedrichs, O. D.; Lisken, S.; Peeters, A.; Cleemput, N. V. Match Commun. Math. Comput. Chem. 2010, 63, 533.
29. [29]
  (29) Fowler, P.W.; Manolopoulos, D. E. An Atlas of Fullerenes; Oxford: UK, 1995; pp 23-41.
30. [30]
  (30) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09, Revision A.02; Gaussian Inc.: Pittsburgh, PA, 2009.
31. [31]
  (31) Chen, C. H.; Ghiassi, K. B.; Cerón, M. R.; Guerrero-Ayala, M. A.; Echegoyen, L.; Olmstead, M. M.; Balch, A. L. J. Am. Chem. Soc. 2015, 137, 10116. doi: 10.1021/jacs.5b06425
32. [32]
  (32) Gan, L. H.; Chang, Q.; Zhao, C. Chem. Phys. Lett. 2013, 570, 121. doi: 10.1016/j.cplett.2013.03.067
33. [33]
  (33) Slanina, Z.; Lee, S. L.; Uhlík, F.; Adamowicz, L.; Nagase, S. Theor. Chem. Acc. 2007, 117, 315. doi: 10.1007/s00214-006-0150-0
34. [34]
  (34) Zhao, X.; Gao, W. Y.; Yang, T.; Zheng, J. J.; Li, L. S.; He, L.; Cao, R. J.; Nagase, S. Inorg. Chem. 2012, 51, 2039. doi: 10.1021/ic201585j
35. [35]
  (35) Guo, Y. J.; Yang, T.; Nagase, S.; Zhao, X. Inorg. Chem. 2014, 53, 2012. doi: 10.1021/ic4022933
36. [36]
  (36) Zhao, P.; Yang, T.; Guo, Y. J.; Dang, J. S.; Zhao, X.; Nagase, S. J. Comput. Chem. 2014, 35, 1657. doi: 10.1002/jcc.v35.22
37. [37]
  (37) Lei, D.; Zhao, C.; Gan, L. H. Acta Chim. Sin. 2014, 72, 1105. [雷丹, 赵冲, 甘利华. 化学学报, 2014, 72, 1105.] doi: 10.6023/A14060448
38. [38]
  (38) Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.;Weinhold, F. NBO 5.0; Theoretical Chemistry Institute, University ofWisconsin: Madison, WI, 2001
39. [39]
  (39) Weinhold, F.; Landis, C. R. Discovering Chemistry with Natural Bond Orbitals;Wiley:Wisconsin, 2012; pp 35-49.
40. [40]
  (40) Biegler-König, F.; Schönbohm, J.; Bader, R. F.W. AIM2000, Version 2.0. McMaster University, Hamilton, Canada, 2002.
41. [41]
  (41) Bader, R. F.W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, 1990; pp 130-166.
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Structures and Properties of Endohedral Metallofullerene Sc2S@C86

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Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆