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Computation of vibrational spectra and structure modeling for the thioflavin T molecule

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Journal of Applied Spectroscopy Aims and scope

The molecular structure and infrared absorption and Raman spectra of thioflavin T were calculated within the framework of density functional theory. Principal bands in thioflavin T vibrational spectra were assigned based on results of quantum-chemical calculations. The calculated geometric parameters agreed well with the experimental values.

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References

  1. A. Maskevich, V. Stsiapura, V. Kuzmitsky, I. Kuznetsova, O. Povarova, V. Uversky, and K. Turoverov, J. Proteome Res., 6, 1392–1401 (2007).

    Article  Google Scholar 

  2. E. S. Voropai, M. P. Samtsov, K. N. Kaplevskii, A. A. Maskevich, V. I. Stepuro, O. I. Povarova, I. M. Kuznetsova, K. K. Turoverov, A. L. Fink, and V. N. Uverskii, Zh. Prikl. Spektrosk., 70, No. 6, 767–773 (2003).

    Google Scholar 

  3. D. Allsop, L. Swanson, S. Moore, Y. Davies, A. York, O. El-Agnaf, and I. Soutar, Biochem. Biophys. Res. Commun., 285, 58–63 (2001).

    Article  Google Scholar 

  4. T. Ban, D. Hamada, K. Hasegawa, H. Naiki, and Y. Goto, J. Biol. Chem., 278, 16462–16465 (2003).

    Article  Google Scholar 

  5. C. C. Kitts and D. A. V. Bout, J. Phys. Chem. B, 113, 12090–12905 (2009).

    Article  Google Scholar 

  6. S. Alavez, M. C. Vantipalli, D. J. S. Zucker, I. M. Klang, and G. J. Lithgow, Nature, 472, 226–229 (2011).

    Article  ADS  Google Scholar 

  7. A. Fauci, Harrison’s Principles of Internal Medicine, 18th Ed., McGraw-Hill Medical Publishing Division, New York (2011), p. 945.

    Google Scholar 

  8. V. Stsiapura, A. Maskevich, V. Kuzmitsky, K. Turoverov, and I. Kuznetsova, J. Phys. Chem. A, 111, 4829–4835 (2007).

    Article  Google Scholar 

  9. P. K. Singh, M. Kumbhakar, H. Pal, and S. Nath, J. Phys. Chem. B, 113, 8532–8538 (2009).

    Article  Google Scholar 

  10. V. Erez, Y. H. Liu, N. Amdursky, and D. Huppert, J. Phys. Chem. A, 115, 8479–8487 (2011).

    Article  Google Scholar 

  11. C. Rodriguez-Rodriguez, A. Rimola, L. Rodriguez-Santiago, P. Ugliengo, A. Alvarez-Larena, H. Gutierrez-de-Teran, M. Sodupe, and P. Gonzalez-Duarte, Chem. Commun., 46, 1156–1158 (2010).

    Article  Google Scholar 

  12. A. A. Granovsky, Firefly version 7.1.G; http://classic.chem.msu.su/gran/firefly/index.html

  13. A. D. Becke, J. Chem. Phys., 98, 5648–5652 (1993).

    Article  ADS  Google Scholar 

  14. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785–789 (1988).

    Article  ADS  Google Scholar 

  15. A. Lagutschenkov and O. Dopfer, J. Mol. Spectrosc., 268, 66–77 (2011).

    Article  ADS  Google Scholar 

  16. M. Szafran and J. Koput, J. Mol. Struct., 565–566, 439–448 (2001).

    Article  Google Scholar 

  17. J. A. Boatz and M. S. Gordon, J. Phys. Chem., 93, 1819–1826 (1989).

    Article  Google Scholar 

  18. E. Le Ru and P. Etchegoin, Principles of Surface-Enhanced Raman Spectroscopy and Related Plasmonic Effects, Elsevier, (2009).

  19. H. Yoshida, A. Ehara, and H. Matsuura, Chem. Phys. Lett., 325, 477–483 (2000).

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. Yanka Kupala State University of Grodno, 22 Ozheshko Str., Grodno, 230023, Belarus

    S. A. Kurhuzenkau & A. A. Maskevich

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  1. S. A. Kurhuzenkau
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  2. A. A. Maskevich
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Correspondence to S. A. Kurhuzenkau.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 79, No. 4, pp. 564–569, July–August, 2012.

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Kurhuzenkau, S.A., Maskevich, A.A. Computation of vibrational spectra and structure modeling for the thioflavin T molecule. J Appl Spectrosc 79, 547–552 (2012). https://doi.org/10.1007/s10812-012-9638-7

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  • DOI: https://doi.org/10.1007/s10812-012-9638-7

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