Linear Group 13 E≡E Triple Bonds in E₂ Li₆ ²

Area of Science:

• Inorganic Chemistry
• Main-Group Chemistry
• Computational Chemistry

Background:

• Heavier main-group compounds typically exhibit a trans-bent geometry in triple bonds.
• Lighter analogues often display linear triple bond configurations.

Purpose of the Study:

• To investigate the geometry of heavier main-group element triple bonds.
• To explore the formation and stability of E2Li6 2+ clusters.

Main Methods:

• Theoretical calculations were employed to study the electronic structure and bonding.
• Analysis of D4h-symmetry E2Li6 2+ clusters.

Main Results:

• Unexpected linear E≡E triple bonds were discovered in group 13 E2Li6 2+ clusters.
• A high dissociation barrier (>18.0 kcal/mol) for Li+ was observed, indicating significant stability.
• The surrounding Li6 motifs stabilize the linear triple bond through electrostatic interactions and by suppressing nonbonded electron density.

Conclusions:

• The study reveals a novel linear geometry for heavier main-group triple bonds.
• E2Li6 2+ clusters represent a new class of stable compounds with unique bonding characteristics.
• This finding expands the understanding of chemical bonding in main-group elements.