Russian Chemical Bulletin

, Volume 60, Issue 5, pp 783–789 | Cite as

Modeling of NMR spectra and signal assignment using real-time DFT/GIAO calculations

  • P. A. Belaykov
  • V. P. Ananikov
Full Articles


An automated algorithm for fast quantum chemical modeling of NMR spectra within the framework of the density functional theory was developed. High accuracy of calculations of NMR parameters achieved for various classes of organic compounds including heterocyclic compounds, carbohydrates, steroids, and peptides is comparable with the accuracy of experimental determination. The efficiency of computing the NMR chemical shifts using the high-performance PBE/PRIRODA method was demonstrated.

Key words

NMR spectroscopy density functional theory GIAO B3LYP and PBE functionals signal assignment chemical shift calculations heterocyclic compounds carbohydrates steroids Cyclosporin A 


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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  1. 1.N. D. Zelinsky Institute of Organic ChemistryRussian Academy of SciencesMoscowRussian Federation

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