Citation: NG Liang-Fa, WU Xin-Min, LI Wei, QI Chuan-Song. Stability and Aromaticity of XB₆⁺ (X=C, Si, Ge, Sn, Pb) Clusters[J]. Acta Physico-Chimica Sinica, ;2011, 27(04): 831-836. doi: 10.3866/PKU.WHXB20110412 shu

Stability and Aromaticity of XB₆⁺ (X=C, Si, Ge, Sn, Pb) Clusters

1.
College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, P. R. China

Received Date: 29 December 2010
Available Online: 3 March 2011

The geometries, stability and chemical bonding of XB₆⁺(X=C, Si, Ge, Sn, Pb) clusters were investigated using ab initio (MP2) and density functional theory (DFT: B3LYP and B3PW91) methods. Analytical gradients with polarized split-valence basis sets (6-311+G(d)) were used for B, C, Si, and Ge. The relativistic effective core potential with the LANL2DZ basis sets were chosen for Sn and Pb. The results show that the C_s symmetric pseudo-planar XB₆⁺(X=C, Si, Ge, Sn, Pb) structures are the global minima on the potential energy surfaces, which are more stable than the C_6v symmetric pyramidal and C₂ symmetric quasi-pyramidal structures. We carried out a natural bond orbital (NBO) analysis of all these minima at the B3LYP level, and calculated and discussed the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps, the molecular orbitals (MO), and the nucleus-independent chemical shifts (NICS) of the most stable structure. The nature of the X―B and B＝B bonds in these minimum structures and the aromatic characteristics (σ and π) of the most stable configuration were analyzed at the B3LYP level.
- Density functional theory,
- Ab initio calculation,
- Hetero-polyboron cluster,
- Aromaticity
1. [1]
  
  (1) Aihara, J.; Kanno, H.; Ishida, T. J. Am. Chem. Soc. 2005, 127, 13324.
2. [2]
  (2) Koyasu, K.; Akutsu, M.; Mitsui, M.; Nakajima, A. J. Am. Chem. Soc. 2005, 127, 4998.
3. [3]
  (3) Boldyrev, A. I.; Li, X.; Wang, L. S. Angew. Chem. Int. Edit. 2000, 39, 3307.
4. [4]
  (4) Boldyrev, A. I.; Wang, L. S. Chem. Rev. 2005, 105, 3716.
5. [5]
  (5) Chen, Z. F.; King, R. B. Chem. Rev. 2005, 105, 3613.
6. [6]
  (6) Lu, X.; Chen, Z. F. Chem. Rev. 2005, 105, 3643.
7. [7]
  (7) Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H. J.; Wang, L. S. Coord. Chem. Rev. 2006, 250, 2811.
8. [8]
  (8) Alexaandrova, A. N.; Boldyrev, A. I.; Zhai, H. J.; Wang, L. S.; Steiner, E.; Fowler, P. W. J. Phys. Chem. A 2003, 107, 9319.
9. [9]
  (9) Jin, H. W.; Li, Q. S. Phys. Chem. Chem. Phys., 2003, 5, 1110.
10. [10]
  (10) Jin, H. W.; Li, Q. S. J. Phys. Chem. A 2002, 106, 7042.
11. [11]
  (11) Zhai, H. J.; Wang, L. S.; Alexaandrova, A. N.; Boldyrev, A. I.; Steiner, E.; Fowler, P. W. J. Chem. Phys. 2002, 117, 7917.
12. [12]
  (12) Alexaandrova, A. N.; Boldyrev, A. I.; Zhai, H. J.; Wang, L. S.; Steiner, E.; Fowler, P. W. J. Phys. Chem. A 2003, 107, 1359.
13. [13]
  (13) Ma, J.; Li, Z. H.; Fan, K. N.; Zhou, M. F. Chem. Phys. Lett. 2003, 372, 708.
14. [14]
  (14) Li, Q. S.; Jin, Q.; Luo, Q. J. Int. Quantum Chem. 2003, 94, 269.
15. [15]
  (15) Li, Q. S.; Jin, Q. J. Phys. Chem. A 2004, 108, 855.
16. [16]
  (16) Li, Q. S.; Jin, Q. J. Phys. Chem. A 2003, 107, 7869.
17. [17]
  (17) Zhai, H. J.; Wang, L. S.; Zubarev, D. Y.; Boldyrev, A. I. J. Phys. Chem. A 2006, 110, 1689.
18. [18]
  (18) Feng, X. J.; Luo, Y. H. J. Phys. Chem. A 2007, 111, 2420.
19. [19]
  (19) Exner, K.; Schleyer, P. V. R. Science 2000, 290, 1937.
20. [20]
  (20) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
21. [21]
  (21) Cheng, Y. H.; Zhao, X.; Song, K. S.; Liu, L.; Guo, Q. X. J. Org. Chem. 2002, 67, 6638.
22. [22]
  (22) Carpenter, J. E.; Weinhold, F. J. Mol. Struct. -Theochem 1988, 169, 41.
23. [23]
  (23) ldfuss, B.; Schleyer, P.v.R.; Hampel, F. Organometallics 1996, 15, 1755.
24. [24]
  (24) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03, Revision C.02; Gaussian Inc.: Wallingford, CT, 2004
25. [25]
  (25) Li, Q. S.; ng, L. F.; Gao, Z. M. Chem. Phys. Lett. 2004, 390, 220.
26. [26]
  (26) Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H. J.; Wang, L. S. J. Phys. Chem. A 2004, 108, 3509.
27. [27]
  (27) Kato, H.; Yamashita, K.; Morokuma, K. Chem. Phys. Lett 1992, 190, 361.
28. [28]
  (28) Periodic Table of Elements; Wiley-VCH: Weinheim, Germany, 1997.
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沈阳化工大学材料科学与工程学院沈阳 110142

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Stability and Aromaticity of XB₆⁺ (X=C, Si, Ge, Sn, Pb) Clusters