Sandwich-like compounds based on bare all-boron cluster B(6)(2-).

Area of Science:

• Computational Chemistry
• Materials Science
• Inorganic Chemistry

Background:

• Antiaromaticity in molecular systems is a key concept in understanding electronic properties.
• Boron clusters, particularly the B(6)(2-) unit, exhibit unique electronic characteristics.
• The stability and properties of multi-decker sandwich compounds are of significant research interest.

Purpose of the Study:

• To theoretically predict the existence and properties of novel double- and triple-decked antiaromatic compounds.
• To investigate the factors contributing to the stability and antiaromaticity of these assembled species.
• To explore the potential for experimental realization of these unique boron-containing compounds.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to explore potential energy surfaces.
• Electronic structures and aromaticity indices were analyzed for predicted compounds.
• Interactions between different molecular components were examined.

Main Results:

• Theoretical prediction of stable double-decked antiaromatic compounds [DMB(6)](q-) and triple-decked species.
• Identification of hetero-decked sandwich species as low-lying energy minima.
• Demonstration that antiaromaticity in B(6)(2-) units is well-retained within assembled structures due to electrostatic interactions and Cp-deck protection.

Conclusions:

• The study presents the first theoretical evidence of well-retained antiaromaticity in assembled compounds, mirroring that of the free B(6)(2-) cluster.
• These findings suggest that the designed double antiaromatic B(6)(2-)-incorporated assembled compounds are promising targets for experimental synthesis.
• The research opens new possibilities for designing and synthesizing novel antiaromatic materials.