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Probing the electronic structure and aromaticity in W3F +/−3 , W3F3X (X = Li, Na, K), AND W3F3Y+ (Y = Be, Mg, Ca) clusters

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Abstract

The equilibrium geometries, electronic properties, and aromaticity of tungsten low-fluoride W3F +/−3 clusters and their half-sandwich-type W3F3X (X = Li, Na, K) and W3F3Y+ (Y = Be, Mg, Ca) complexes are investigated by density functional theory (DFT) methods. The calculations reveal three types of the d bonding interaction existing in the planar regular hexagonal W3F3+ (D3h, 1A′1) cation, W3F3− (D3h, 3A′1) anion, and W3F3X (C s , 3A″) (X = Li, Na, K), W3F3Y+ (C s , 3A″) (Y = Be, Mg, Ca) complexes. The δ aromaticity is revealed in the W3F3+ (D3h, 1A′1) cation, while the W3F3− (D3h, 3A″1) anion possesses partial δ aromaticity. They have two delocalized δ electrons, satisfying the (4n+2) Hückel electron counting rule.

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References

  1. P. v. R. Schleyer and H. Jiao, Pure. Appl. Chem., 68, 209 (1996).

    CAS  Google Scholar 

  2. X. Li, A. E. Kuznetsov, H. F. Zhang, A. I. Boldyrev, and L. S. Wang, Science, 291, 859 (2001).

    Article  CAS  Google Scholar 

  3. A. E. Kuznetsov, A. I. Boldyrev, X. Li, and L. S. Wang, J. Am. Chem. Soc., 123, 8825 (2001).

    Article  CAS  Google Scholar 

  4. A. E. Kuznetsov, J. D. Corbet, L. S. Wang, and A. I. Boldyrev, Angew. Chem. Int. Ed., 40, 3369 (2001).

    Article  CAS  Google Scholar 

  5. X. Li, H. F. Zhang, L. S. Wang, A. E. Kuznetsov, N. A. Cannon, and A. I. Boldyrev, Angew. Chem. Int. Ed., 40, 1867 (2001).

    Article  CAS  Google Scholar 

  6. A. I. Boldyrev and A. E. Kuznetsov, Inorg. Chem., 41, 532 (2002).

    Article  CAS  Google Scholar 

  7. A. E. Kuznetsov, A. I. Boldyrev, H. J. Zhai, X. Li, and L. S. Wang, J. Am. Chem. Soc., 124, 11791 (2002).

    Article  CAS  Google Scholar 

  8. A. E. Kuznetsov and A. I. Boldyrev, Struct. Chem., 13, 141 (2002).

    Article  CAS  Google Scholar 

  9. A. N. Alexandrova and A. I. Boldyrev, J. Phys. Chem. A, 107, 554 (2003).

    Article  CAS  Google Scholar 

  10. L. Yong and X. X. Chi, J. Mol. Struct. (THEOCHEM.), 818, 93 (2007).

    Article  CAS  Google Scholar 

  11. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, J. Chem. Phys., 122, 054313–1 (2005).

    Article  Google Scholar 

  12. J. Ma, Z. Li, K. Fan, and M. Zhou, Chem. Phys. Lett., 372, 708 (2003).

    Article  CAS  Google Scholar 

  13. Q. S. Li and Q. Jin, J. Phys. Chem. A, 108, 855 (2003).

    Article  Google Scholar 

  14. Q. S. Li and Q. Jin, J. Phys. Chem. A, 107, 7869 (2003).

    Article  CAS  Google Scholar 

  15. Q. S. Li and L. F. Gong, J. Phys. Chem. A, 108, 4322 (2004).

    Article  CAS  Google Scholar 

  16. A. N. Alexandrova, H. J. Zhai, L. S. Wang, and A. I. Boldyrev, Inorg. Chem., 43, 3552 (2004).

    Article  CAS  Google Scholar 

  17. A. I. Boldyrev and L. S. Wang, Chem. Rev., 105, 3716 (2005).

    Article  CAS  Google Scholar 

  18. W. G. Xu, Y. C. Zhang, and Q. Xi, J. Mol. Struct. (THEOCHEM.), 909, 129 (2009).

    Article  CAS  Google Scholar 

  19. W. G. Xu, R. C. Zhang, S. X. Lu, and Y. C. Zhang, J. Mol. Struct. (THEOCHEM.), 894, 1 (2009).

    Article  CAS  Google Scholar 

  20. Q. Jin, B. Jin, and W. G. Xu, J. Mol. Struct. (THEOCHEM.), 713, 113 (2005).

    Article  CAS  Google Scholar 

  21. Q. Jin, B. Jin, and W. G. Xu, Chem. Phys. Lett., 396, 398 (2004).

    Article  CAS  Google Scholar 

  22. W. G. Xu and B. Jin, Chem. Phys. Lett., 419, 439 (2006).

    Article  CAS  Google Scholar 

  23. W. G. Xu and B. Jin, J. Mol. Struct. (THEOCHEM.), 759, 101 (2006).

    Article  CAS  Google Scholar 

  24. W. G. Xu and B. Jin, J. Mol. Struct. (THEOCHEM.), 731, 61 (2005).

    Article  CAS  Google Scholar 

  25. C. A. Tsipis, Coord. Chem. Rev., 249, 2740 (2005).

    Article  CAS  Google Scholar 

  26. M. Hofmann, Heteroat. Chem., 17, 224 (2006).

    Article  CAS  Google Scholar 

  27. D. Y. Zubarev, B. B. Averkiev, H. J. Zhai, L. S. Wang, and A. I. Boldyrev, Phys. Chem. Chem. Phys., 10, 257 (2008).

    Article  CAS  Google Scholar 

  28. A. E. Kuznetsov, J. D. Corbet, L. S. Wang, and A. I. Boldyrev, Angew. Chem. Int. Ed., 40, 3369 (2001).

    Article  CAS  Google Scholar 

  29. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, J. Phys. Chem. A, 109, 562 (2005).

    Article  CAS  Google Scholar 

  30. X. Huang, H. J. Zhai, B. Kiran, and L. S. Wang, Angew. Chem. Int. Ed., 44, 7251 (2005).

    Article  CAS  Google Scholar 

  31. H. J. Zhai, B. B. Averkiev, D. Y. Zubarev, L. S. Wang, and A. I. Boldyrev, Angew. Chem. Int. Ed., 46, 4277 (2007).

    Article  CAS  Google Scholar 

  32. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, Coord. Chem. Rev., 250, 2811 (2006).

    Article  CAS  Google Scholar 

  33. B. B. Averkiev and A. I. Boldyrev, J. Phys. Chem. A, 111, 12864 (2007).

    Article  CAS  Google Scholar 

  34. F. A. Cotton, N. F. Curtis, C. B. Harris, B. F. G. Johnson, S. J. Lippard, J. T. Mague, W. R. Robinson, and J. S. Wood, Science, 145, 1305 (1964).

    Article  CAS  Google Scholar 

  35. L. Yong, S. D. Wu, and X. X. Chi, Int. J. Quantum. Chem., 107, 722 (2007).

    Article  Google Scholar 

  36. X. X. Chi and Y. Liu, Int. J. Quantum. Chem., 107, 1886 (2007).

    Article  CAS  Google Scholar 

  37. B. Wang, H. J. Zhai, X. Huang, and L. S. Wang, J. Phys. Chem. A, 112, 10962 (2008).

    Article  CAS  Google Scholar 

  38. X. Huang, H. J. Zhai, B. Kiran, and L. S. Wang, Angew. Chem. Int. Ed., 44, 7251 (2005).

    Article  CAS  Google Scholar 

  39. H. J. Zhai, B. Wang, X. Huang, and L. S. Wang, J. Phys. Chem. A, 113, 9804 (2009).

    Article  CAS  Google Scholar 

  40. a)H. J. Zhai, B. Wang, X. Huang, and L. S. Wang, J. Phys. Chem. A, 113, 3866 (2009)

    Article  CAS  Google Scholar 

  41. b)W. J. Chen, H. J. Zhai, Y. F. Zhang, X. Huang, and L. S. Wang, J. Phys. Chem. A, 114, 5958 (2010).

    Article  CAS  Google Scholar 

  42. X. J. Feng, T. T. Cao, L. X. Zao, Y. M. Lei, and Y. Luo, Eur. Phys. J. D., 50, 285 (2008).

    Article  CAS  Google Scholar 

  43. L. Alvarado-Soto, R. Ramírez-Tagle, and R. Arratia-Pérez, Chem. Phys. Lett., 467, 94 (2008).

    Article  CAS  Google Scholar 

  44. A. P. Sergeeva and A. I. Boldyrev, Comm. Inorg. Chem., 31, 2 (2010).

    Article  CAS  Google Scholar 

  45. L. Alvarado-Soto, R. Ramírez-Tagle, and R. Arratia-Pérez, J. Phys. Chem. A, 113, 1671 (2009).

    Article  CAS  Google Scholar 

  46. S. Li, H. J. Zhai, L. S. Wang, and D. A. Dixon, J. Phys. Chem. A, 113, 11273 (2009).

    Article  CAS  Google Scholar 

  47. H. J. Zhai and L. S. Wang, Chem. Phys. Lett., 500, 185 (2010).

    Article  CAS  Google Scholar 

  48. S. J. Lin, X. H. Zhan, L. Xu, B. Wang, Y. F. Zhang, and X. Huang, J. Phys. Chem. A, 117, 3093 (2013).

    Article  CAS  Google Scholar 

  49. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03. Revision C.01, Gaussian, Inc., Pittsburgh PA (2003).

    Google Scholar 

  50. A. D. Becke, J. Chem. Phys., 98, 5648 (1993).

    Article  CAS  Google Scholar 

  51. C. Lee, W. Yang, and R. G. Parr, Phys. Rev B, 37, 785 (1988).

    Article  CAS  Google Scholar 

  52. J. P. Perdew and Y. Wang, Phys. Rev B, 45, 13244 (1992).

    Article  CAS  Google Scholar 

  53. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev., 88, 899 (1988).

    Article  CAS  Google Scholar 

  54. B. Jin and Q. Jin, Comput. Theor. Chem., 1013, 130 (2013).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. School of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing, P.R. China

    Q. Jin

  2. School of Environment and Biology Engineering, Shenyang University of Chemical Technology, Shenyang, P.R. China

    B. Jin

  3. Liaoning University of Petroleum and Chemical Technology, Fushun, P.R. China

    F. K. Jin

Authors
  1. Q. Jin
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  2. B. Jin
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  3. F. K. Jin
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Correspondence to Q. Jin.

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Original Russian Text © 2017 Q. Jin, B. Jin, F. K. Jin.

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Jin, Q., Jin, B. & Jin, F.K. Probing the electronic structure and aromaticity in W3F +/−3 , W3F3X (X = Li, Na, K), AND W3F3Y+ (Y = Be, Mg, Ca) clusters. J Struct Chem 58, 1286–1295 (2017). https://doi.org/10.1134/S0022476617070046

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  • DOI: https://doi.org/10.1134/S0022476617070046

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