Blar i forfatter "Straka, Michal"
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Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling
Novotný, Jan; Vícha, Jan; Bora, Pankaj L.; Repisky, Michal; Straka, Michal; Komorovsky, Stanislav; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-07-06)Relativistic effects significantly affect various spectroscopic properties of compounds containing heavy elements. Particularly in Nuclear Magnetic Resonance (NMR) spectroscopy, the heavy atoms strongly influence the NMR shielding constants of neighboring light atoms. In this account we analyze paramagnetic contributions to NMR shielding constants and their modulation by relativistic spin–orbit ... -
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: Assessment of DFT approaches
Vicha, Jan; Novotny, Jan; Straka, Michal; Repisky, Michal; Ruud, Kenneth; Komorovsky, Stanislav; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-08-25)The role of various factors (structure, solvent, and relativistic treatment) was evaluated for square-planar 4d and 5d transition-metal complexes. The DFT method for calculating the structures was calibrated using a cluster approach and compared to X-ray geometries, with the PBE0 functional (def2-TZVPP basis set) providing the best results, followed closely by the hybrid TPSSH and the MN12SX ...