Triel bonds within anion···anion complexes

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Supramolecular Chemistry

Background:

• Investigating anion-anion interactions is crucial for understanding chemical bonding and molecular assembly.
• Triel atoms (B, Al, Ga, In, Tl) and halogens (F, Cl, Br) form anionic species with unique electronic properties.

Purpose of the Study:

• To explore the interaction between two TrX4- anions in both gas and aqueous phases.
• To characterize the nature and strength of the bonding interactions, specifically triel bonds.

Main Methods:

• Computational modeling was employed to simulate TrX4- homodimers.
• Analysis of interaction energies, electrostatic potentials, and polarization effects was performed.

Main Results:

• No stable complexes were observed for TrX4- homodimers in the gas phase.
• In aqueous solution, stable complexes are formed via Tr⋯X triel bonds and X⋯X interactions.
• TrF4- homodimers exhibit strong interactions, with energies exceeding 30 kcal mol-1.
• Binding energies vary significantly, with some interactions being only weakly exothermic.
• Repulsive electrostatic forces are mitigated by substantial polarization energies.

Conclusions:

• Solvent effects, particularly water, play a critical role in stabilizing anion-anion interactions.
• Triel bonds are a significant factor in the assembly of TrX4- homodimers in solution.
• The strength of these interactions is tunable based on the specific triel and halogen atoms involved.