Skip to main content

Density functional theory study of vibrational spectra, and assignment of fundamental modes of dacarbazine

Abstract

The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000–400 and 3500–100 cm−1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational assignment aided by the theoretical harmonic wavenumber analysis was proposed. The calculated harmonic vibrational frequencies were compared with experimental FTIR and FT Raman spectra. Based on the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes were made. The X-ray geometry and experimental frequencies were compared with the results of theoretical calculations.

This is a preview of subscription content, access via your institution.

References

  1. Vaughan K 1990 In The chemistry of antitumor agents (ed.) D E V Wilman (Glasgow: Blackie) pp 159–186

    Google Scholar 

  2. Carter S K and Friedman M A 1972 Eur. J. Cancer 85

  3. Godin J R P, Vaughan K and Renton K W 1981 Can. J. Physiol. Pharmacol. 59 1234

    CAS  Google Scholar 

  4. Clarke D A, Barclay R K, Stock C C and Rondesvedt R S 1955 Proc. Soc. Exp. Biol. Med. 90 484

    CAS  Google Scholar 

  5. Doucette K G, Pye Cory C, Vaughan Keith, Enright Thomas G 2006 J. Mol. Struct.: THEOCHEM 801 21–28

    Article  Google Scholar 

  6. Carl Kemnitz 2002 Chemoffice ultra 10, Trial version

  7. Young D C 2001 Computational chemistry: A practical guide for applying techniques to real world problems, John Wiley & Sons Inc, p. 42

  8. Chis V, Filip S, Miclaus V, Pirnau A, Tanaselia C, Almasan V and Vasilescu M 2005 J. Mol. Struct. 744–747 363

    Article  Google Scholar 

  9. Becke D 1993 J. Chem. Phys. 98 5648

    Article  CAS  Google Scholar 

  10. Lee C, Yang W and Parr R G 1988 Phys. Rev. B37 785

    Google Scholar 

  11. Frisch M J et al 2004 Wallingford CT, Gaussian Inc

  12. Grigoriy A Zhurko, Denis A Zhurko 2004 Chemcraft program, Academic version 1.5

  13. Pulay P, Fogarasi G, Ponger G, Boggs J E and Vargha A 1983 Am. Chem. Soc. 105 7037

    Article  CAS  Google Scholar 

  14. Scott A P and Radom L 1996 J. Phys. Chem. US 100 16502

    Google Scholar 

  15. Satyanarayana D N 2004 Vibrational spectroscopy—Theory and applications (New Delhi: New Age International (P) Limited Publishers) 2nd ed

    Google Scholar 

  16. Dollish F R, Fateley W G and Bentley F F 2001 Characteristics Raman frequencies of organic chemsitry (Orlando FL: Hartcourt College Publishers) 3rd edn

    Google Scholar 

  17. Bellamy L J 1980 The infrared spectra of complex molecules (London: Chapman and Hall) vol 2

    Google Scholar 

  18. Wiberg K B and Sharke A 1973 Spectrochim Acta A29 583

    Google Scholar 

  19. Sundaraganesan N, Meganathan C, Anand B, Dominic Joshua B and Lapouge C 2006 Spectrochim Acta 1386

  20. Silverstein M, Clayton Basseler G and Morill C 1981 Spectrometric identification of organic compounds (New York: Wiley)

    Google Scholar 

  21. Shanmugam R and Sathyanarayan D 1984 Spectrochim Acta A40 764

    Google Scholar 

  22. Sundaraganesan N, Kumar K S, Meganathan C and Joshua B D 2006 Spectrochim Acta A65 1186

    Google Scholar 

  23. Alcolea Palafox M 2000 Int. J. Quantum. Chem. 77 661

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Gunasekaran, S., Kumaresan, S., Arunbalaji, R. et al. Density functional theory study of vibrational spectra, and assignment of fundamental modes of dacarbazine. J Chem Sci 120, 315–324 (2008). https://doi.org/10.1007/s12039-008-0054-8

Download citation

  • Received:

  • Revised:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s12039-008-0054-8

Keywords

  • FTIR
  • FT-Raman
  • density functional theory
  • dacarbazine