Project information
Struktura a dynamika komplexů přechodných kovů a jejich interakce s kavitandy
(METALIN)
- Project Identification
- GAP206/12/0539
- Project Period
- 1/2012 - 12/2014
- Investor / Pogramme / Project type
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Czech Science Foundation
- Standard Projects
- MU Faculty or unit
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Central European Institute of Technology
- prof. RNDr. Radek Marek, Ph.D.
- Mgr. Martin Babinský, Ph.D.
- RNDr. Petr Kulhánek, Ph.D.
- doc. Mgr. Markéta Munzarová, Dr. rer. nat.
- doc. Mgr. Michal Straka, Ph.D.
- Mgr. Jan Vícha, Ph.D.
Cílem projektu je rozvoj a implementace racionálního přístupu ke strukturní a dynamické charakterizaci komplexů přechodných kovů a jejich supramolekulárních útvarů s kavitandy pomocí experimentální NMR spektroskopie, molekulového modelování a relativistických výpočtů NMR parametrů.
Publications
Total number of publications: 12
2015
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Understanding the electronic factors responsible for ligand spin-orbit NMR shielding in transition-metal complexes
Journal of Chemical Theory and Computation, year: 2015, volume: 11, edition: 4, DOI
2014
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Design of Stereoelectronically Promoted Super Lewis Acids and Unprecedented Chemistry of Their Complexes
Chemistry - A European Journal, year: 2014, volume: 20, edition: 36, DOI
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Dimeric Pd(II) and Pt(II) chloride organometallics with 2-phenylpyridine and their solvolysis in dimethylsulfoxide
Journal of Organometallic Chemistry, year: 2014, volume: 759, edition: Juny, DOI
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Mechanism of Spin-Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR
Journal of Chemical Theory and Computation, year: 2014, volume: 10, edition: 4, DOI
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Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths
Chemistry - A European Journal, year: 2014, volume: 20, edition: 32, DOI
2013
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A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes
Physical Chemistry Chemical Physics, year: 2013, volume: 15, edition: 20, DOI
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All–Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters
Journal of Chemical Theory and Computation, year: 2013, volume: 9, edition: 11, DOI
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Catalytic Oxidation of Aromatic Hydrocarbons by Mono-oxido- alkoxidovanadium(V) Complexes of ONNO Donor Ethylenediamine- bis(phenolate) Ligands
Polyhedron, year: 2013, volume: 63, edition: Oct, DOI
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Prediction of relativistic NMR chemical shifts in various heavy transition-metal complexes
Year: 2013, type: Appeared in Conference without Proceedings
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Relativistic NMR shielding effects in heavy element complexes
Year: 2013, type: Appeared in Conference without Proceedings