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Spodium bonding with noble gas atoms
Farnaz Yashmin1, Lakhya J Mazumder1, Pankaz K Sharma1
1Department of Chemistry, Cotton University, Panbazar, Guwahati, Assam, 781001, India. pankaz.sharma@cottonuniversity.ac.in.
Physical Chemistry Chemical Physics : PCCP
|February 27, 2024
Summary
Group 12 metal rings (Zn3, Cd3, Hg3) interact with noble gases via non-covalent bonds. Dispersion energy is the primary force stabilizing these noble gas-metal ring complexes.
Area of Science:
- Inorganic Chemistry
- Computational Chemistry
- Quantum Chemistry
Background:
- Group 12 elements (Zinc, Cadmium, Mercury) form unique metallic ring structures.
- Noble gases are known for their inertness, making interactions with them challenging to study.
Purpose of the Study:
- To investigate the bonding nature between neutral Group 12 metal rings (Zn3, Cd3, Hg3) and noble gas atoms.
- To elucidate the type and strength of interactions governing these complexes.
Main Methods:
- Quantum chemical simulations were employed.
- Advanced computational techniques including Natural Bond Orbital (NBO) analysis, Quantum Theory of Atoms in Molecules (QTAIM), Symmetry-Adapted Perturbation Theory (SAPT), and Molecular Electrostatic Potential (MESP) surface analysis were utilized.
- Non-covalent interaction (NCI) index and energy decomposition analysis (EDA) were performed.
Main Results:
- The interaction between noble gas atoms and Group 12 metal rings (Zn3, Cd3, Hg3) is confirmed to be non-covalent.
- Non-covalent interaction index calculations clearly indicated the presence of these weak interactions.
- Energy decomposition analysis identified dispersion energy as the dominant stabilizing factor for these noble gas-metal ring systems.
Conclusions:
- Neutral Group 12 metal rings interact with noble gases through non-covalent forces.
- Dispersion forces play a crucial role in the stability of these noble gas-metal complexes.
- This study provides insights into the weak interactions involving metallic clusters and noble gases.
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