Computational NMR for Structural Elucidation: Evolution and Future Perspectives

Palestrante: Prof. Dr. Ariel Sarotti -Universidad Nacional de Rosario – Argentina

Abstract: Nuclear magnetic resonance (NMR) is undoubtedly the most important spectroscopic technique for the structural and stereochemical elucidation of natural products. However, despite the impressive advances that have been made in this field, it is striking the large number of structures erroneously assigned based on spectroscopic data.1 The use of quantum NMR calculation routines to facilitate the 3D elucidation has grown exponentially in last years, consolidating as an ideal complement to experimental NMR studies. The introduction of sophisticated strategies of data correlation and computational procedures paved the way for the development of new and exciting methodologies during the last decades, which proved to be extremely valuable in different areas of chemistry, including natural products discovery, medicinal chemistry, and organic synthesis.2 Our research team has made important contributions in this field,2 developing popular methods such as ANN-PRA,3a DP4+,3b J-DP4,3c ML-J-DP4,3d and MESSI.3e In this lecture, I will present our recent advances and discuss how computational NMR is evolving toward faster, more accurate, and increasingly predictive workflows for structural elucidation. References: 1. Nicolaou, K. C.; Snyder, S. A. (2005). Angew. Chem. Int. Ed. 44, 1012-1044. 2. Marcarino, M. O.; Zanardi, M. M.; Cicetti, S.; Sarotti, A. M. (2020). Acc. Chem. Res. 53, 1922-1932. 3. a) Zanardi, M. M.; Sarotti, A. M. (2015). J. Org. Chem. 80, 9371-9378. b) Grimblat, N.; Zanardi, M. M.; Sarotti, A. M. (2015). J. Org. Chem. 80, 12526-12534. c) Grimblat, N.; Gavin, J. A.; Hernández Daranas, A.; Sarotti, A. M. (2019) Org. Lett. 21, 4003-4007. d) Tsai, Y. H.; Amichetti, M.; Zanardi, M. M.; Grimson, R.; Herández Daranas, A.; Sarotti, A. M. (2021). Org. Lett. 24, 7487-7491. e) Marcarino, M. O.; Passaglia, L.; Zanardi, M. M. Sarotti, A. M. (2023). Chem. Eur. J. 29, e202300420.

Dr. Ariel Sarotti obtained a BSc in Industrial Chemistry (UCA, 2002) and a PhD in Chemistry (UNR, 2007). He is currently Full Professor of Organic Chemistry at Universidad Nacional de Rosario – Argentina and Principal Investigator at CONICET. His research focuses on organic synthesis, computational chemistry, spectroscopy, and applications of artificial intelligence. He pioneered the development of in silico structural elucidation tools based on quantum NMR calculations in Argentina and contributed significantly to the design of chiral organocatalysts and the valorization of biomass waste into high-value compounds. He has published over 110 peer-reviewed articles, mentored numerous researchers, and delivered invited lectures internationally. His awards include the RSC/BMOS Young Investigator Award (2013), Dr. Eduardo Gros Award (2017), Ranwell Caputto Award (2018), Houssay Award (2021), and Konex Award (2023).

Prof. Responsável:  Cláudio Francisco Tormena