Blar i forfatter Artikler, rapporter og annet (kjemi) "Novotný, Jan"

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    • Interpreting the paramagnetic NMR spectra of potential Ru(III) metallodrugs: synergy between experiment and relativistic DFT calculations 

      Novotný, Jan; Sojka, Martin; Komorovsky, Stanislav; Nečas, Marek; Marek, Radek (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-16)
      Ruthenium-based compounds are potential candidates for use as anticancer metallodrugs. The central ruthenium atom can be in the oxidation state +2 (e.g., RAPTA, RAED) or +3 (e.g., NAMI, KP). In this study we focus on paramagnetic NAMI analogs of a general structure [4-R-pyH]+ <i>trans</i>-[Ru<sup>III</sup>Cl<sub>4</sub>(DMSO)(4-R-py)]<sup>−</sup>, where 4-R-py stands for a 4-substituted pyridine. ...

    • 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 ...