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Updated: Dec 1, 2025
08:45
Fabrication of Spatially Confined Complex Oxides
Published on: July 1, 2013
9.9K
The bonding situation in heteromultimetallic carbonyl complexes
Alexandre O Ortolan1, Giovanni F Caramori, Renato L T Parreira
1Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, CP 476, Florianópolis, SC 88040-900, Brazil. giovanni.caramori@ufsc.br.
Dalton Transactions (Cambridge, England : 2003)
|November 9, 2020
Summary
Relativistic DFT-D3 theory reveals bent tri-heteronuclear complexes are more stable due to phenyl group dispersion and d10-d10 interactions. This guides the synthesis of novel coinage metal and transition metal multimetallic complexes.
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Materials Science
Background:
- Synthesizing heteromultimetallic complexes presents significant challenges in inorganic chemistry.
- Limited information exists on copper and silver analogues of known gold-iron carbonyl complexes.
Purpose of the Study:
- To investigate the physical basis for the stability of tri-heteronuclear complexes.
- To elucidate the bonding characteristics within coinage metal-iron complexes.
Main Methods:
- Relativistic density functional theory with DFT-D3 dispersion corrections.
- Kohn-Sham molecular orbital analysis.
- Canonical energy decomposition analysis.
Main Results:
- Bent M-Fe-M configurations are more stable than linear ones.
- Stabilizing interactions include phenyl group dispersion and d10-d10 (aurophilic) interactions.
- Bonding involves electrostatic contributions, σ-donation, π-donation, and inner fragment polarization.
Conclusions:
- Understanding bonding in these complexes is crucial for designing new multimetallic compounds.
- The study provides insights into the stability factors of coinage metal and transition metal complexes.
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