Relativistic and Dynamic effects in Computational NMR Spectroscopy of transition-metal complexes

Project Information

ReaDy-NMR

Grant agreement ID: 794563

DOI 10.3030/794563

Project closed

EC signature date 19 March 2018

Start date 15 January 2019

End date 14 January 2021

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost € 196 400,40

EU contribution € 196 400,40

Coordinated by

UNIVERSITETET I OSLO
Norway

Publications

Peer reviewed articles (2)

Neutral Hexacoordinate Tin(IV) Halide Complexes with 4,4'‐Dimethy‐2,2'‐bipyridine

Author(s): 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 González‐García
Published in: Zeitschrift für anorganische und allgemeine Chemie, Issue 646/15, 2020, Page(s) 1274-1280, ISSN 0044-2313
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/zaac.202000073

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

Author(s): Abril C. Castro, David Balcells, Michal Repisky, Trygve Helgaker, Michele Cascella
Published in: Inorganic Chemistry, Issue 59/23, 2020, Page(s) 17509-17518, ISSN 0020-1669
Publisher: American Chemical Society
DOI: 10.1021/acs.inorgchem.0c02753