Skip to main content
SpringerLink
Log in

Effect of the External Electric Field on the Electronic Structure and Aromaticity of Iridabenzene: A DFT Study

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

The modified Perdew-Wang exchange and correlation method (MPW1PW91) is used to analyze the impact of the external electric field on the total energy, dipole moment, energies of frontier orbitals, HOMO-LUMO gaps, electron affinity, ionization potential, and aromaticity of the C5H5Ir(PH3)3 complex. We explore the percentage compositions of frontier orbitals in terms of the defined groups in the presence and absence of the external electric field. Additionally, a dependence of the global reactivity descriptors on the electric field strength is inspected. The aromaticity of the complex is analyzed by nucleus independent chemical shift values in the presence and absence of the external electric field.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. J. R. Bleeke. Chem. Rev., 2001, 101, 1205.

    Article  CAS  PubMed  Google Scholar 

  2. G. He, H. Xia, and G. Jia. Chin. Sci. Bull., 2004, 49, 1543.

    Article  CAS  Google Scholar 

  3. L. J. Wright. J. Chem. Soc. Dalton Trans., 2006, 1821.

  4. J. Chen and G. Jia. Coord. Chem. Rev., 2013, 257, 2491.

    Article  CAS  Google Scholar 

  5. R. Ghiasi. Russ. J. Coord. Chem., 2011, 37, 72.

    Article  CAS  Google Scholar 

  6. V. Jacob, C. W. Landorf, L. N. Zakharov, T. J. R. Weakley, and M. M. Haley. Organometallics, 2009, 28, 5183.

    Article  CAS  Google Scholar 

  7. R. Islas, J. Poater, and M. Solà. Organometallics, 2014, 33, 1762.

    Article  CAS  Google Scholar 

  8. R. Hoffmann. Angew. Chem., Int. Ed. Engl., 1982, 21, 711.

    Article  Google Scholar 

  9. M. Paneque, C. M. Posadas, and M. L. Poveda. J. Am. Chem. Soc., 2003, 125, 9898.

    Article  CAS  PubMed  Google Scholar 

  10. R. D. Gilbertson, T. L. S. Lau, and S. Lanza. Organometallics, 2003, 22, 3279.

    Article  CAS  Google Scholar 

  11. R. D. Gilbertson, T. J. R. Weakley, and M. M. Haley. J. Am. Chem. Soc., 1999, 121, 2597.

    Article  CAS  Google Scholar 

  12. R. D. Gilbertson, T. J. R. Weakley, and M. M. Haley. Chem. Eur. J., 2008, 6, 437.

    Article  Google Scholar 

  13. R. Ghiasi and E. Amini. J. Struct. Chem., 2015, 56, 1483.

    Article  CAS  Google Scholar 

  14. R. Ghiasi. Struct. Chem., 2014, 25, 829.

    Article  CAS  Google Scholar 

  15. R. Ghiasi and E. Amini. J. Struct. Chem., 2015, 56, 1458.

    Article  CAS  Google Scholar 

  16. R. Ghiasi and E. Amini. Russ. J. Phys. Chem. A, 2013, 87, 1684.

    Article  CAS  Google Scholar 

  17. C. W. Landorf and M. M. Haley. Angew. Chem., Int. Ed., 2006, 45, 3914.

    Article  CAS  Google Scholar 

  18. I. Fernandez and G. Frenking. Chem. Eur. J., 2007, 13, 5873.

    Article  CAS  PubMed  Google Scholar 

  19. M. A. Iron, A. C. B. Lucassen, H. Cohen, M. E. van der Boom, and J. M. L. Martin. J. Am. Chem. Soc., 2004, 126, 11699.

    Article  CAS  PubMed  Google Scholar 

  20. C. E. F. Rickard, W. R. Roper, S. D. Woodgate, and L. J. Wright. Angew. Chem., Int. Ed., 2000, 39, 750.

    Article  CAS  Google Scholar 

  21. G. R. Clark, P. M. Johns, W. R. Roper, and L. J. Wright. Organometallics, 2008, 27, 451.

    Article  CAS  Google Scholar 

  22. R. Ghiasi and E. E. Mokarram. Russ. J. Coord. Chem., 2011, 37, 463.

    Article  CAS  Google Scholar 

  23. G. R. Clark, P. M. Johns, W. R. Roper, and L. J. Wright. Organometallics, 2006, 25, 1771.

    Article  CAS  Google Scholar 

  24. G. R. Clark, G.-L. Lu, W. R. Roper, and L. J. Wright. Organometallics, 2007, 26, 2167.

    Article  CAS  Google Scholar 

  25. A. F. Dalebrook and L. J. Wright. Organometallics, 2009, 28, 5536.

    Article  CAS  Google Scholar 

  26. T. Wang, S. Li, H. Zhang, R. Lin, F. Han, Y. Lin, T.B. Wen, and H. Xia. Angew. Chem., Int. Ed., 2009, 48, 6453.

    Article  CAS  Google Scholar 

  27. B. Neog, N. Sarmah, R. Kar, and P. K. Bhattacharyya. Comput. Theor. Chem., 2011, 976, 60.

    Article  CAS  Google Scholar 

  28. P. K. Bhattacharyya. Comput. Theor. Chem., 2015, 1057, 43.

    Article  CAS  Google Scholar 

  29. E. Zahedi, M. Mozaffari, F.-S. Karimi, and A. Nouri. Can. J. Chem., 2014, 92, 317.

    Article  CAS  Google Scholar 

  30. K. H. Kramer and R. B. Bernstein. J. Chem. Phys., 1964, 40, 200.

    Article  CAS  Google Scholar 

  31. P. R. Brooks and M. E. Jones. J. Chem. Phys., 1966, 45, 3449.

    Article  CAS  Google Scholar 

  32. R. Parthasarathi, V. Subramanian, and P. K. Chattaraj. Chem. Phys. Lett., 2003, 382, 48.

    Article  CAS  Google Scholar 

  33. J. P. C. ń-Carrasco and D. Jacquemin. Phys. Chem. Chem. Phys., 2013, 15, 4548.

    Article  CAS  Google Scholar 

  34. A. K. Jissy and A. Datta. J. Phys. Chem. B, 2010, 114, 15311.

    Article  CAS  PubMed  Google Scholar 

  35. R. Kar and S. Pal. Taylor & Fransis. CRC Press, 2008.

  36. M. K. Shamami and R. Ghiasi. J. Chin. Chem. Soc., 2017, 64, 651.

    Article  CAS  Google Scholar 

  37. K. H. Kramer and R. B. Bernstein. J. Chem. Phys., 1964, 40, 200.

    Article  CAS  Google Scholar 

  38. P. R. Brooks and M. E. Jones. J. Chem. Phys., 1966, 45, 3449.

    Article  CAS  Google Scholar 

  39. S. Shaik, D. Mandal, and R. Ramanan. Nat. Chem., 2016, 8, 1091.

    Article  CAS  PubMed  Google Scholar 

  40. A. C. Aragonès, N. L. Haworth, N. Darwish, S. Ciampi, N. J. Bloomfield, G. G. Wallace, I. Diez-Perez, and M. L. Coote. Nature, 2016, 531, 88.

    Article  CAS  PubMed  Google Scholar 

  41. K. V. Saban, J. Thomas, P. A. Varughese, and G. Varghese. Cryst. Res. Technol., 2002, 37, 1188.

    Article  CAS  Google Scholar 

  42. A. D. Bandrauk, E. S. Sedik, and C. F. Matta. J. Chem. Phys., 2004, 121, 7764.

    Article  CAS  PubMed  Google Scholar 

  43. A. A. Arabi and C. F. Matta. Phys. Chem. Chem. Phys., 2011, 13, 13738.

    Article  CAS  PubMed  Google Scholar 

  44. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalman, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta Jr., F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R.L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox. Revision A.02 ed. Gaussian, Inc.: Wallingford CT, 2009.

    Google Scholar 

  45. P.J. Hay. J. Chem. Phys., 1977, 66, 4377.

    Article  CAS  Google Scholar 

  46. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople. J. Chem. Phys., 1980, 72, 650.

    Article  CAS  Google Scholar 

  47. A. D. McLean and G. S. Chandler. J. Chem. Phys., 1980, 72, 5639.

    Article  CAS  Google Scholar 

  48. A. J. H. Wachters. J. Chem. Phys., 1970, 52, 1033.

    Article  CAS  Google Scholar 

  49. D. Rappoport and F. Furche. J. Chem. Phys., 2010, 133, 134105

    Article  CAS  PubMed  Google Scholar 

  50. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss. Theor. Chim. Acta, 1990, 77, 123.

    Article  CAS  Google Scholar 

  51. J. P. Perdew, K. Burke, and M. Ernzerhof. Phys. Rev. Lett., 1996, 77, 3865.

    Article  CAS  PubMed  Google Scholar 

  52. N. M. O’Boyle, A. L. Tenderholt, and K. M. Langner. J. Comp. Chem., 2008, 29, 839.

    Article  CAS  Google Scholar 

  53. Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta, and P. V. R. Schleyer. Chem. Rev., 2005, 105, 3842.

    Article  CAS  PubMed  Google Scholar 

  54. K. Wolinski, J. F. Hinton, and P. Pulay. J. Am. Chem. Soc., 1990, 112, 8251.

    Article  CAS  Google Scholar 

  55. R. G. Pearson. Chemical Hardness. Wiley-VCH: Oxford, 1997.

    Book  Google Scholar 

  56. R. G. Parr and W. Yang. Density-Functional Theory of Atoms and Molecules. Oxford University Press: New York, 1989.

    Google Scholar 

  57. R. G. Parr, L. v. Szentpály, and S. Liu. J. Am. Chem. Soc., 1999, 121, 1922.

    Article  CAS  Google Scholar 

  58. R. G. Pearson. Proc. Natl. Acad. Sci. USA, 1986, 83, 8440.

    Article  CAS  PubMed  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, Iran

    H. Ghobadi

  2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    R. Ghiasi

  3. Department of Chemistry, Faculty of Science, Hamedan Branch, Islamic Azad University, Hamedan, Iran

    S. Jamehbozorgi

Authors
  1. H. Ghobadi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. R. Ghiasi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. S. Jamehbozorgi
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to R. Ghiasi.

Additional information

Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 4, pp. 572–580.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Ghobadi, H., Ghiasi, R. & Jamehbozorgi, S. Effect of the External Electric Field on the Electronic Structure and Aromaticity of Iridabenzene: A DFT Study. J Struct Chem 60, 547–555 (2019). https://doi.org/10.1134/S002247661904005X

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S002247661904005X

Keywords

Search

Navigation