Interactions in Model Ionic Dyads and Triads Containing Tetrel Atoms

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Molecular Interactions

Background:

• Investigates interactions in model ionic YTX3···Z dyads and Li+···NCTCl3···F- triads.
• Focuses on tetrel atoms (T = C, Si, Ge) and various substituents (Y, X, Z).

Purpose of the Study:

• To elucidate the nature and strength of interactions in these ionic systems.
• To understand the contributions of tetrel bonding and polarization to molecular stability.
• To analyze energy components in model triads.

Main Methods:

• Utilized ab initio computational methods.
• Employed energy decomposition analysis (EDA).

Main Results:

• YTX3 molecules are stabilized by anions (tetrel bonding) and cations (polarization).
• In C-containing dyads, electrostatic and polarization forces contribute comparably; in Si- and Ge-analogues, electrostatic forces dominate.
• Model Li+···NCTCl3···F- triads are energetically favorable compared to their separated fragments.

Conclusions:

• Tetrel bonding and polarization are key stabilization mechanisms in these ionic systems.
• The relative importance of electrostatic and polarization forces varies with the central tetrel atom.
• Metastable ionic triads can form with significant binding energies.