ReaDy-NMR project

ReaDy-NMR

Relativistic and Dynamic Effects in Computational NMR Spectroscopy of Transition-Metal Complexes

ReaDy-NMR aims to provide a computational protocol for the rational calculation of NMR parameters in transition-metal complexes by accurately taking into consideration relativistic effects and conformational dynamics.

Funding scheme: MSCA-IF-2017 – Individual Postdoctoral Fellowship

Coordinator: University of Oslo

Publications:

1. First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Abril C. Castro, David Balcells, Michal Repisky, Trygve Helgaker, Michele Cascella, Inorg. Chem., 2020, 59, 23, 17509-17518.

2. Neutral Hexacoordinate Sn(IV) Halide Complexes with 4,4´-Dimethy-2,2’-bipyridine

Fátima Gómez-Alcocer, Abril C. Castro, J. Oscar C. Jimenez-Halla, Noe Saldaña-Piña, Murali V. Basavanag, J. Eduardo Báez-García, José Bonilla-Cruz, Jorge A López, Gerardo Gonzalez, Z. Anorg. Allg. Chem., 2020, 646, 1274-1280.

3. Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic DFT Calculations, and Biological Effects

Martin Sojka, Jan Chyba, Shib Shankar Paul, Karolina Wawrocka, Kateřina Hönigová, Ben Joseph R. Cuyacot, Abril C. Castro, Tomáš Vaculovič, Jaromír Marek, Michal Repisky, Michal Masařík, Jan Novotný, and Radek Marek, Inorg. Chem., 2021, 60, 23, 17911–17925.

Book chapter:

4. Recent Advances in Computational NMR Spectrum Prediction, in Computational Techniques for Analytical Chemistry and Bioanalysis, Royal Society of Chemistry Ed., 2021 (Chapter 2, pp. 41-68).

This project has received funding from the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014–2020) under the Marie Skłodowska-Curie Grant Agreement 794563 (ReaDy-NMR).