Structure, Solvent, and Relativistic Effects on the NMR Chemical Shifts in Square-Planar Transition-Metal Complexes: Assessment of DFT Approaches

Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP04214C, Paper

Jan Vicha, Jan Novotny, Michal Straka, Michal Repisky, Kenneth Ruud, Stanislav Komorovsky, Radek Marek
The role of various factors (structure, solvent, and relativistic treatment) was evaluated for square-planar 4d and 5d transition-metal complexes. The DFT approach for calculating the structures was calibrated using a...
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