Project information
Relativistic Effects in Molecular Materials Based on Gold Complexes: Catalytic Activity, Proton Transfer, and NMR Properties
(GOLDCAT)
- Project Identification
- 8X17009
- Project Period
- 1/2017 - 12/2018
- Investor / Pogramme / Project type
-
Ministry of Education, Youth and Sports of the CR
- Other grant projects
- MU Faculty or unit
- Central European Institute of Technology
- Cooperating Organization
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Paris Lodron Universität Salzburg
- Responsible person PD Dr. Raphael Berger, FRSC
- Responsible person Dr. Olga Malkin, DrSc.
The project is proposed in the frame of programme Funding Multilateral Scientific and Technological Cooperation Projects in the Danube Region. The aim of the project is to contribute to scientific advancement and research capacity development in the field of electronic structure, supramolecular interactions, and NMR chemical shifts for Au(I) and Au(III) complexes in cross-border research cooperation among Czech Republic, Slovakia and Austria. Several research and study stays of CEITEC team members will be realised at Paris-Lodron University of Salzburg and Institute of Inorganic Chemistry, Slovak Academy of Sciences in Bratislava. The research group in Brno will contribute to this project by expertize in transition-metal chemistry, chemical interpretation of DFT calculations, and experimental NMR spectroscopy. Austrian partner is one of the leading laboratories in the chemistry of gold coordination complexes and the chemical interpretations of magnetically induced currents in heavy-element compounds. Slovak partner will provide state-of-the-art expertize in fully relativistic DFT calculations and will contribute by the development of novel computational tools for chemical applications. This research initiative is an excellent opportunity for the development of a long-term collaboration between all three partners in the computational chemistry.
Publications
Total number of publications: 3
2019
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Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts
Journal of Chemical Theory and Computation, year: 2019, volume: 15, edition: 1, DOI
2018
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Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained
Journal of Chemical Theory and Computation, year: 2018, volume: 14, edition: 6, DOI
2017
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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
Journal of Chemical Theory and Computation, year: 2017, volume: 13, edition: 8, DOI