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Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry
Published on: September 13, 2014
Study of ligand effects in aurophilic interactions using local correlation methods
Milica Andrejić1, Ricardo A Mata
1Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, D-37077, Göttingen, Germany. rmata@gwdg.de.
Physical Chemistry Chemical Physics : PCCP
|September 25, 2013
Summary
Ligand interactions significantly influence gold(I) dimer complex stability, challenging the dominance of aurophilicity. This finding impacts understanding metallophilicity in Group 11 elements.
Area of Science:
- Computational chemistry
- Inorganic chemistry
- Quantum chemistry
Background:
- Aurophilicity, the attraction between gold(I) centers, is traditionally viewed as the primary driver for gold dimer formation.
- Understanding metal-metal interactions is crucial for designing novel materials and catalysts.
Purpose of the Study:
- To investigate the role of ligand effects on interaction energies in gold(I) dimer complexes.
- To analyze the contribution of metal-metal versus ligand-ligand interactions.
- To develop a method for unbiased separation of metal-metal interactions.
Main Methods:
- Local correlation methods were employed for accurate energy calculations.
- Orbital population analysis was used to dissect interaction components.
- Systematic calculations were performed on various Au(I) dimer complexes.
Main Results:
- Ligand-ligand interactions were found to significantly impact, and sometimes dominate, the overall interaction energy in Au(I) dimers.
- The ordering of metallophilicity among Group 11 elements can be ambiguous due to these ligand effects.
- A constant energy profile was observed in orbital population analysis for d(10)-d(10) interactions across different complexes.
Conclusions:
- Ligand effects must be considered alongside aurophilicity for a comprehensive understanding of gold dimer stability.
- The proposed method allows for an unbiased analysis of metal-metal interactions in d(10)-d(10) systems.
- This approach can be extended to study more complex systems involving metal-metal bonding.
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