Energetic barrier for penetration of N, N+ and N++ through the centre of hexagonal rings of a C60 cage. A stability study of the endohedral complexes (N@C60, N+@C60 and N++@C60)

Marzena Mędrek; Franciszek Pluciński; Aleksander Paweł Mazurek

Energetic barrier for penetration of N, N⁺ and N⁺⁺ through the centre of hexagonal rings of a C₆₀ cage. A stability study of the endohedral complexes (N@C₆₀, N⁺@C₆₀ and N⁺⁺@C₆₀)

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Author(s): Marzena Mędrek ¹ ; Franciszek Pluciński ² ; Aleksander Paweł Mazurek ^{1, 2}
- Affiliations: 1: Department of Drug Chemistry, Faculty of Pharmacy, Medical University of Warsaw, 1 Banacha Street, 02-097 Warsaw, Poland;
  2: National Medicines Institute, 30/34 Chełmska Street, 00-725 Warsaw, Poland
Source: Volume 9, Issue 6, June 2014, p. 425 – 428
DOI: 10.1049/mnl.2014.0082 , Online ISSN 1750-0443

Received 13/02/2014, Accepted 20/05/2014, Revised 16/04/2014, Published 19/06/2014

Theoretical studies of model endohedral fullerenes N@C₆₀, N⁺@C₆₀ and N⁺⁺@C₆₀ were performed, from their stability aspect. The possibility of N, N⁺ and N⁺⁺ entering a fullerene cage without breaking any C–C bonds was investigated. Assuming the inclusion energy and the height of the energetic barrier of transfer of N, N⁺ and N⁺⁺ through the hexagons of a C₆₀ cage as the determinants of the stability of studied complexes their values were calculated by the quantum chemical DFT/B3LYP/6-31G* method. The calculated inclusion energies with the BSSE correction in the cases of N⁺⁺, N⁺ and N are −603.4, −149.6 and 3.9 kcal/mol, respectively.

References

1. 1)
  - 6. Suyetin, M.V., Vakhrushev, A.V.: ‘Nanocapsule for safe and effective methane storage’, Nanoscale Res. Lett., 2009, 4, pp. 1267–1270 (doi: 10.1007/s11671-009-9391-x).
2. 2)
  - 15. Cagle, D.W., Kennel, S.J., Mirzadeh, S., Alford, J.M., Wilson, L.J.: ‘In vivo studies of fullerene-based materials using endohedral metallofullerene radiotracers’, Proc. Natl. Acad. Sci. USA, 1999, 96, pp. 5182–518 (doi: 10.1073/pnas.96.9.5182).
3. 3)
  - 17. Boys, S.F., Bernardi, F.: ‘The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors’, Mol. Phys., 1970, 19, pp. 553–566 (doi: 10.1080/00268977000101561).
4. 4)
  - 10. Mauser, H., Hommes, N.J.R.V., Clark, T., et al: ‘Stabilization of atomic nitrogen inside C60’, Angew. Chem. Int. Ed. Engl., 1997, 36, pp. 2835–2838 (doi: 10.1002/anie.199728351).
5. 5)
  - 9. Weidinger, A., Waiblinger, M., Pietzak, B., Almeida Murphy, T.: ‘Atomic nitrogen in C60: N@C60’, Appl. Phys. A, 1998, 66, pp. 287–292 (doi: 10.1007/s003390050668).
6. 6)
  - 16. Wavefunction Inc. Spartan 08; Wavefunction, Inc.: 18401 Von Karman Avenue, suite 370, Irvine, CA 92612, 2009.
7. 7)
  - 11. Knapp, C., Dinse, K.P., Pietzak, B., Waiblinger, M., Weidinger, A.: ‘Fourier-transform EPR study of N@C60 in solution’, Chem. Phys. Lett., 1997, 272, pp. 433–437 (doi: 10.1016/S0009-2614(97)00577-0).
8. 8)
  - 5. Suyetin, M.V., Vakhrushev, A.V.: ‘Nanocapsule with pump for methane storage’, Phys. Chem. Chem. Phys., 2011, 13, pp. 9863–9870 (doi: 10.1039/c0cp01072c).
9. 9)
  - 12. Jakes, P., Weiden, N., Eichel, R.A., et al: ‘Electron paramagnetic resonance investigation of endohedral fullerenes N@C60 and N@C70 in liquid crystal’, J. Magn. Reson., 2002, 156, pp. 303–308 (doi: 10.1006/jmre.2002.2566).
10. 10)
  - Iijima . Helical microtubules of graphitic carbon. Nature
11. 11)
  - 8. Almeida Murphy, T., Pawlik, T., Weidinger, A., Höhne, M., Alcalá, R., Spaeth, J.M.: ‘Observation of atom like nitrogen in nitrogen-implanted solid C60’, Phys. Rev. Lett., 1996, 77, pp. 1075–1078 (doi: 10.1103/PhysRevLett.77.1075).
12. 12)
  - 4. Smith, B.W., Monthioux, M., Luzzi, D.E.: ‘Encapsulated C60 in carbon nanotubes’, Nature, 1998, 396, pp. 323–324 (doi: 10.1038/24521).
13. 13)
  - 18. Maheshwari, S., Chakraborty, D., Sathyamurty, N.: ‘Possibility of proton motion through Buckminsterfullerene’, Chem. Phys. Lett., 1999, 315, pp. 181–186 (doi: 10.1016/S0009-2614(99)01229-4).
14. 14)
  - 13. Pietzak, B., Waiblinger, M., Murphy, T.A., et al: ‘Buckminsterfullerene C60: a chemical Faraday cage for atomic nitrogen’, Chem. Phys. Lett., 1997, 279, pp. 259–263 (doi: 10.1016/S0009-2614(97)01100-7).
15. 15)
  - 7. Kwon, Y.K., Tománek, D.S., Iijima, S.: ‘“Bucky Shuttle” memory device: synthetic approach and molecular dynamics simulations’, Phys. Rev. Lett., 1999, 82, pp. 1470–1473 (doi: 10.1103/PhysRevLett.82.1470).
16. 16)
  - 3. Cioslowski, J., Fleischmann, E.: ‘Endohedral complexes: atoms and ions inside the C60 cage’, J. Chem. Phys., 1991, 94, pp. 3730–3734 (doi: 10.1063/1.459744).
17. 17)
  - 19. Ramachandran, C.N., Roy, D., Sathyamurthy, N.: ‘Host–guest interaction in endohedral fullerenes’, Chem. Phys. Lett., 2008, 461, pp. 87–92 (doi: 10.1016/j.cplett.2008.06.073).
18. 18)
  - H.W. Kroto , J.R. Heath , S.C. O'Brien , R.F. Curl , R.E. Smalley . C60: buckministerfullerene. Nature , 6042 , 162 - 163
19. 19)
  - 14. Sinohara, H.: ‘Endohedral metallofullerenes’, Rep. Prog. Phys., 2000, 63, pp. 843–862 (doi: 10.1088/0034-4885/63/6/201).

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Energetic barrier for penetration of N, N⁺ and N⁺⁺ through the centre of hexagonal rings of a C₆₀ cage. A stability study of the endohedral complexes (N@C₆₀, N⁺@C₆₀ and N⁺⁺@C₆₀)

References

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