Octacoordinate carbons encaged inside carborane clusters: a density functional theory investigation

Area of Science:

• Computational chemistry
• Inorganic chemistry
• Materials science

Background:

• Carboranes are cage-like boron-containing compounds with diverse applications.
• Exploring novel carborane structures, such as endohedral clusters, is crucial for advancing chemical understanding.

Purpose of the Study:

• To computationally design and characterize novel endohedral carborane clusters.
• To investigate the structural, bonding, and stability properties of these unique molecules.
• To propose a new model for predicting carborane isomer stability.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Structural and bonding analyses were performed.
• Thermodynamic and kinetic stability assessments were conducted.

Main Results:

• Novel endohedral carborane clusters with octacoordinate carbon centers were designed.
• Unique bonding configurations and high strain in endohedral isomers were identified.
• A new stability rule based on the donor-acceptor model was proposed.

Conclusions:

• The designed octacoordinate carboranes exhibit fascinating structural and bonding features.
• Endohedral carboranes are thermodynamically less stable than exohedral isomers due to strain.
• Some octacoordinate carboranes show promising kinetic stability for potential experimental synthesis.