Skip to main content
SpringerLink
Log in

Vibrational Spectra and Stable Conformations of (1RS, 5RS, 6SR)-6-Methoxycarbonylamino-(5'-methoxyindolo[2,3-b])bicyclo[3.2.1]oct-2-en

  • STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
  • Published:
Russian Journal of Physical Chemistry A Aims and scope Submit manuscript

Abstract

The IR and Raman spectra of (1RS,5RS,6SR)-6-methoxycarbonylamino-(5'-methoxyindolo[2,3-b])bicyclo[3.2.1]oct-2-ene are investigated. Optimized structures and harmonic force fields of stable conformers are calculated with the density functional theory using the B3LYP and BVP86 functionals with a number of basis sets of varied completeness. Based on the calculations, the spectra are interpreted in detail, and the frequencies of the fundamental oscillations of the most stable forms of the compound under study are identified. The theoretical spectra are analyzed and compared to the experimental data.

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

Fig. 1.
Fig. 2.
Fig. 3.

Similar content being viewed by others

REFERENCES

  1. M. P. Jones, M. A. Melan, and P. A. Witt-Enderby, Cancer Lett. 151, 133 (2000).

    Article  CAS  PubMed  Google Scholar 

  2. P. K. Li and P. A. Witt-Enderby, Drugs Future 25, 945 (2000).

    Article  CAS  Google Scholar 

  3. A. D. Becke, Phys. Rev. A 38, 3098 (1988).

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

  6. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 09, Rev. A.1 (Gaussian Inc., Wallingford, CT, 2009).

    Google Scholar 

  7. A. Schaefer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).

    Article  CAS  Google Scholar 

  8. A. Schaefer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).

    Article  CAS  Google Scholar 

  9. V. Pomogaev, A. Pomogaeva, P. Avramov, et al., Theor. Chem. Acc. 130, 609 (2011).

    Article  CAS  Google Scholar 

  10. D. Kosenkov, Y. Kholod, L. Gorb, et al., J. Phys. Chem. A 113, 9386 (2009).

    Article  CAS  PubMed  Google Scholar 

  11. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, et al., Gaussian 03, Rev. E.01 (Gaussian Inc., Wallingford, CT, 2004).

  12. A. D. Bekke, J. Chem. Phys. 96, 2155 (1992).

    Article  Google Scholar 

  13. G. A. Petersson, A. Bennett, T. G. Tensfeldt, et al., J. Chem. Phys. 89, 2193 (1988).

    Article  CAS  Google Scholar 

  14. G. A. Petersson and M. A. Al-Laham, J. Chem. Phys. 94, 6081 (1991).

    Article  CAS  Google Scholar 

  15. V. A. Rassolov, M. A. Ratner, J. A. Pople, et al., J. Comput. Chem. 22, 976 (2001).

    Article  CAS  Google Scholar 

  16. ChemCraft, Version 1.5. http://www.chemcraftprog.com.

  17. A. G. Yagola, I. V. Kochikov, G. M. Kuramshina, and Yu. A. Pentin, Inverse Problems of Vibrational Spectroscopy (VSP, Zeist, The Netherlands, 1999).

    Book  Google Scholar 

  18. T. Baranova, N. Averina, N. Zyk, et al., Mendeleev Commun. 19, 10 (2009).

    Article  CAS  Google Scholar 

Download references

ACKNOWLEDGMENTS

This work was supported by the Russian Foundation for Basic Research, project no. 18-33-00826.

Author information

Authors and Affiliations

  1. Department of Chemistry, Moscow State University, 119991, Moscow, Russia

    I. B. Davydova, V. M. Senyavin, O. N. Zefirova & G. M. Kuramshina

Authors
  1. I. B. Davydova
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. M. Senyavin
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. O. N. Zefirova
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. G. M. Kuramshina
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to I. B. Davydova.

Additional information

Translated by V. Avdeeva

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Davydova, I.B., Senyavin, V.M., Zefirova, O.N. et al. Vibrational Spectra and Stable Conformations of (1RS, 5RS, 6SR)-6-Methoxycarbonylamino-(5'-methoxyindolo[2,3-b])bicyclo[3.2.1]oct-2-en. Russ. J. Phys. Chem. 93, 1525–1536 (2019). https://doi.org/10.1134/S0036024419080077

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0036024419080077

Keywords:

Search

Navigation