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Project: Structural analysis of supramolecular systems: The synergy between theoretical and experimental methods

Project implementation: 10.12.2016 – 30.4.2017

Norway Grants Scheme CZ09

Contact person: prof. Radek Marek, radek.marek@ceitec.muni.cz

Partner: UiT The Arctic University of Norway, Tromsø; prof. Kenneth Ruud kenneth.ruud@uit.no

Abstract:

The proposed Czech-Norwegian project aims to further develop knowledge transfer and the collaboration between the Masaryk University (MU) and The Arctic University of Norway (UiT) in the field of spectroscopic structural analysis of supramolecular systems (including those containing heavy elements). The planned mobilities will extend expertise of involved students and researchers through lectures and practical courses, and facilitate meeting of both teams and planning follow-up projects.

The Norwegian team will provide practical courses and tutorials dealing with calculation of spectroscopic properties using software developed at the Centre for Theoretical and Computational Chemistry. The contribution of Czech team will include demonstrations of experimental spectroscopic techniques (mainly magnetic resonance) and comparative reports to other available approaches. This project will generate a synergy between the experimental and theoretical chemists and should, in long term horizon, lead to developing novel structural approaches to characterize non-covalently bound assemblies.

Project schedule:

1. Work trip of prof. Radek Marek  at UiT (01/2017), scientific seminar dealing with development and experimental spectroscopic characterization of supramolecular systems
2. Work trip of Dr. Jan Novotny  at UiT (01/2017), learning methods of DFT calculation of structure and properties of supramolecular systems and approaches to correlate calculations with experimental data, learning solvent models developed at CTTC.
3. Modern Methods in Quantum Chemistry (03/2017) - joint workshop in Mariapfarr  (A)
4. Work trips of Dr. Michal Repisky 2x at MU (12/2016 and 04/2017), scientific seminar on theoretical four-component DFT calculations of structure spectroscopic properties of heavy-element compounds, introduction to GIAO calculations using hybrid functionals, project management.
5. Work trip of prof. Kenneth Ruud at MU (04/2017), scientific lecture giving a general overview of recent achievements in the field of computation of spectroscopic properties, discussions with students and researchers.
6. Work trip of MSc. Marius Kadek at MU (04/2017), training for MU students on TD-DFT using ReSpect code, learning experimental approaches to supramolecular analysis.
7. Study trip of 1 student from MU at UiT (03/2017) – study of computational aspects of pNMR spectroscopy.
8. Study trip of 1 student from MU at UiT (04/2017) – learning calculations of solvent effects on the structure and spectroscopic properties of supramolecular systems.

Project schedule realised:

1. Work trip of prof. Radek Marek at UiT (20-27/01/2017): prof. Marek gave a scientific seminar Supramolecular Covalence in Bifurcated Chalcogen Bonding (5 attendees were involved).
2. Work trip of Dr. Jan Novotny at UiT (20-27/01/2017): Dr. Novotny learnt methods of DFT calculation of structure and properties of supramolecular systems and approaches to correlate calculations with experimental data, learnt solvent models developed at CTTC.
3. Event Modern Methods in Quantum Chemistry (05-10/03/2017) – joint workshop in Mariapfarr, Austria – 16 people participated on the workhop (3 MSc students, 5 PhD students, 5 postdocs and 3 staff). Within the workshop in Maripfarr following attendees delivered posters: Marketa Munzarova, David Prichystal, Martin Novak and Radek Marek contributed to the program with presentation.
4. Work trips of Dr. Michal Repisky 2x at MU (12/2016 and 04/2017): scientific seminar Theoretical four-component DFT calculations of structure spectroscopic properties of heavy-element compounds were delivered 20/12/2016. Visit in April 2017 were focused on project management and also for tranfer of know-how related to analysis of SO contribution to NMR shielding in complexes of TM elements. Dr. Repisky together with M. Novak continued on the joint project dealing with real-time TD-DFT analysis of UV spectra of anion-pi comlexes.
5. Work trip of MSc. Marius Kadek at MU (04/2017) represented training for MU students (19-21/04/2017) on TD-DFT using ReSpect code, learning experimental approaches to supramolecular analysis.The scientific seminar on theoretical aspects of solids and band structures was delivered.