Development of Paramagnetic NMR Spectroscopy of Metallodrugs



Mobility project no.: NF-CZ07-MOP-3-245-2015
Programme: EEA and Norway Grants – EEA Scholarship Programme;  Bilateral  Scholarship Programme

Mgr. Jan Novotný, Ph.D.


prof. Kenneth Ruud, Ph.D.
UiT – The Arctic University of Norway, Tromsø
The Center for Theoretical and Computational Chemistry


Aims of the project:

  • innovative lectures dealing with relativistic effects in molecular spectroscopy
  • practical student courses focused on computations, analysis and visualization of spectroscopic properties by using ReSpect programme given by developers from the partner institution
  • short student and staff stays in Tromsø – four-component relativistic calculations of NMR parameters for transition-metal complexes with potential antineoplastic activity
  • lectures and seminars at the partner institution presenting experimental aspects of paramagnetic NMR spectroscopy of metallodrugs

Project implementation: 1.7.2015 – 30.6.2016

August 2015 – launch of the project during a visit of Czech researchers in Norway

  • Kick-off meeting – strategy of project implementation.
  • Lecture of researcher Jan Novotny at UiT Title of his lecture: Paramagnetic NMR spectroscopy of ruthenium metallodrugs.

September 2015

  • Reception of Norwegian researcher at Masaryk University.
  • Lecture of researcher from UiT. Theme: Towards relativistic pNMR calculations - Part 1: g-tensor within unrestricted DFT.

October 2015

  • Student Stay of PhD student from MU. Purpose: learning the methodology of ReSpect program.

November 2015

  • Scientific seminar of Norwegian researcher at MU. Title: Molecular spectroscopy: Where theory meets experiment.

December 2015

  • Visit of Norwegian researchers. Purpose: Analysis and visualisation of ring currents in paramagnetic molecules using ReSpect program.

March 2016

  • Stay of Stanislav Komorovsky at MU, advanced analysis of A-tensor, visualization of ring currents induced by the spin-orbit interaction.
  • Stay of Michal Repisky at MU, work on implementation of hybrid DFT into ReSpect, scientific seminar summarizing theoretical concepts of real-time DFT.

April 2016

  • Student stay of Martin Novak at UiT focused on real-time DFT calculations of spectral properties in ReSpect program.

May 2016

  • Stay of Radek Marek and Jan Novotny at UiT, scientific seminar of Radek Marek devoted to paramagnetic NMR of ruthenium drugs, finalisation of joint publications, discussion about potential future projects, closing organisational issues related to the mobility project.

Information on progamme EEA and Norway Grants:

Published June 21, 2016 8:57 AM - Last modified June 23, 2016 9:43 AM