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
MU Faculty or unit
Central European Institute of Technology
Cooperating Organization
Paris Lodron Universität Salzburg
Institute of Inorganic Chemistry Slovak Academy of Sciences Slovak Academy of Sciences

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


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