Advertisement

Russian Journal of Inorganic Chemistry

, Volume 63, Issue 6, pp 800–808 | Cite as

Borepine: A Density Functional Approach toward Structural Features and Properties

  • Reza Ghiasi
  • Maryam Godarzi
  • Aida Moshtkob
Theoretical Inorganic Chemistry
  • 10 Downloads

Abstract

The structure and properties of borepine and substituted borepines have been studied theoretically at the B3LYP/6-311++G(d,p) level. The calculations include the frontier orbitals, vibrational analysis, optical properties, electronic spectrum analysis, aromaticity and thermodynamic. The effects of the substituent groups on the structure, electronic properties, ionization potential (IP), electron affinity (EA), and reorganization energy has been studied. Aromaticity of molecules has been explored based on NICS values and delocalization index. The NICS values indicated increasing of aromaticity in electron withdrawing substituents.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    W. E. Doering and L. H Knox, J. Am. Chem. Soc. 76, 3203 (1954).CrossRefGoogle Scholar
  2. 2.
    Ashe AJ, Klein W, Rousseau R, Organometallics 12, 3225 (1993).CrossRefGoogle Scholar
  3. 3.
    J. M. Schulman, R. L. Disch, and M. L. Sabio, J. Am. Chem. Soc. 104, 3786 (1982).CrossRefGoogle Scholar
  4. 4.
    J. M. Schulman, R. L. Disch, and M. L. Sabio, J. Am. Chem. Soc. 103, 7696 (1984).CrossRefGoogle Scholar
  5. 5.
    R. L. Disch, M. L. Sabio, and J. M. Schulman, Tetrahedron Lett. 24, 1863 (1983).CrossRefGoogle Scholar
  6. 6.
    J. M. Schulman and R. L. Disch, Organometallics 8, 733 (1989).CrossRefGoogle Scholar
  7. 7.
    N. W. Larsen, S. R. Hansen, and T. Pedersen, J. Mol. Struct. 780–781, 317 (2006).Google Scholar
  8. 8.
    J. M. Schulman, R. L. Disch, and M. L. Sabio, Pure Appl. Chem. 62, 513 (1990).CrossRefGoogle Scholar
  9. 9.
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision B.03 (Gaussian, Pittsburgh PA, 2003).Google Scholar
  10. 10.
    A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).CrossRefGoogle Scholar
  11. 11.
    K. Raghavachari, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).CrossRefGoogle Scholar
  12. 12.
    T. Clark, J. Chandrasekhar, G. W. Spitznagel, and Pv. R. Schleyer, J. Comp. Chem. 4, 294 (1983).CrossRefGoogle Scholar
  13. 13.
    C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997).CrossRefGoogle Scholar
  14. 14.
    A. D. Becke, J. Chem. Phys. 104, 1040 (1996).CrossRefGoogle Scholar
  15. 15.
    E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).CrossRefGoogle Scholar
  16. 16.
    J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005).CrossRefPubMedGoogle Scholar
  17. 17.
    R. F. W. Bader and M. E. Stephens, J. Am. Chem. Soc. 97, 7391 (1975).CrossRefGoogle Scholar
  18. 18.
    X. Fradera, M. A. Austen, R. F. W. Bader, J. Phys. Chem. A 103, 304 (1999).CrossRefGoogle Scholar
  19. 19.
    R. F. W. Bader AIM2000 Program, 2.0 (Hamilton, McMaster Univ., 2000).Google Scholar
  20. 20.
    A. Curioni, M. Boero, and W. Andreoni, Chem. Phys. Lett. 294, 263 (1998).CrossRefGoogle Scholar
  21. 21.
    I. Wang, E. Botzung-Appert, OSp. A. Ibanez, and P. L. Baldeck, J. Opt. A Pure Appl. Opt. 4, S258 (2002).CrossRefGoogle Scholar
  22. 22.
    Z. Chen, C. S. Wannere, C. Corminboeuf, et al., Chem. Rev. 105, 3842 (2005).CrossRefPubMedGoogle Scholar
  23. 23.
    J. Poater, X. Fradera, M. Duran, and M. Sola, Chem. Eur. J. 9, 400 (2003).CrossRefPubMedGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of Science, East Tehran Branch, Qiam DashtIslamic Azad UniversityTehranIran
  2. 2.Department of Chemistry, Faculty of Science, Central Tehran BranchIslamic Azad UniversityTehranIran

Personalised recommendations