Doubly σ- and π-aromatic planar pentacoordinate boron polyanions

Area of Science:

• Computational chemistry
• Materials science
• Inorganic chemistry

Background:

• Planar pentacoordinate boron (ppB) compounds are rare and theoretically challenging.
• Aromaticity in boron-centric systems is a key area of research.

Purpose of the Study:

• To report the discovery and characterization of novel planar pentacoordinate boron (ppB) systems.
• To investigate the electronic structure and aromaticity of these new boron compounds.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Analysis of magnetically induced current density was used to confirm aromaticity.

Main Results:

• Ten new planar pentacoordinate boron (ppB) systems were successfully designed and characterized.
• All reported systems exhibit dual aromaticity (σ and π).
• The observed aromaticity aligns with Hückel's 4n+2 rule.

Conclusions:

• The discovery expands the known chemistry of pentacoordinate boron.
• These systems represent a new class of double aromatic compounds.
• The findings provide a foundation for designing novel boron-based materials.