Display options
Cite
Arsovski VM, Božić BĐ, Mirković JM, et al. Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II). J Mol Model. 2015;21(9):239doi: 10.1007/s00894-015-2777-z.
Arsovski, V. M., Božić, B. �. �., Mirković, J. M., Vitnik, V. D., Vitnik, �. �. J., Petrović, S. D., Ušćumlić, G. S., & Mijin, D. �. �. (2015). Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II). Journal of molecular modeling, 21(9), 239. https://doi.org/10.1007/s00894-015-2777-z
Arsovski, Violeta M, et al. "Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II)." Journal of molecular modeling vol. 21,9 (2015): 239. doi: https://doi.org/10.1007/s00894-015-2777-z
Arsovski VM, Božić BĐ, Mirković JM, Vitnik VD, Vitnik ŽJ, Petrović SD, Ušćumlić GS, Mijin DŽ. Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II). J Mol Model. 2015 Sep;21(9):239. doi: 10.1007/s00894-015-2777-z. Epub 2015 Aug 21. PMID: 26289037.
Copy Download .nbib Format: NLM
Share it on

J Mol Model. 2015 Sep;21(9):239. doi: 10.1007/s00894-015-2777-z. Epub 2015 Aug 21.

Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II).

Journal of molecular modeling

Violeta M Arsovski, Bojan Đ Božić, Jelena M Mirković, Vesna D Vitnik, Željko J Vitnik, Slobodan D Petrović, Gordana S Ušćumlić, Dušan Ž Mijin

Affiliations

  1. College of Health Studies, Lole Ribara 1/2, 35230, ?uprija, Serbia.

PMID: 26289037 DOI: 10.1007/s00894-015-2777-z

Abstract

To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data ((1)H and (13)C NMR chemical shifts as well as FT-IR absorption frequency) applied to N,N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N,N'-bisarylmalonamides are prominent candidates for model molecules.

References

  1. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5918-23 - PubMed
  2. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 3;117:42-53 - PubMed
  3. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5255-7 - PubMed
  4. Talanta. 2007 Oct 31;73(5):878-85 - PubMed
  5. Int J Pept Protein Res. 1984 Jun;23(6):610-20 - PubMed
  6. Int J Pept Protein Res. 1989 Dec;34(6):480-6 - PubMed
  7. Science. 1979 Jun 15;204(4398):1210-2 - PubMed
  8. Bioorg Med Chem Lett. 2007 Apr 1;17(7):1951-5 - PubMed
  9. Int J Pept Protein Res. 1981 Jan;17(1):72-88 - PubMed
  10. Chem Pharm Bull (Tokyo). 1985 Nov;33(11):4878-88 - PubMed
  11. J Comput Chem. 2003 Apr 30;24(6):669-81 - PubMed
  12. J Mol Model. 2014 Aug;20(8):2384 - PubMed
  13. Eur J Med Chem. 2008 Oct;43(10):2103-15 - PubMed
  14. Bioorg Med Chem Lett. 2010 Feb 1;20(3):848-52 - PubMed

Publication Types