ReaDy-NMR project

ReaDy-NMR


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


ReaDy-NMR aims to established 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 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.


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).