2013•Chemical CommunicationsRequires access

Design of aromatic heteropolycyclics containing borole frameworks

Truong Ba Tai, Vũ Thị Thu Hương, Minh Tho Nguyen

Abstract

The heteropolycyclic compounds containing borole units were theoretically designed. The presence of electron deficient boron atoms results in full electron delocalization and remarkably affects their aromaticity. While molecules 1 and 2a exhibit antiaromaticity for inner rings and non-aromaticity for outer rings, 2b and 2c are completely aromatic.

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Key concepts: Antiaromaticity, Aromaticity, Electron delocalization, Boron, Chemistry, Delocalized electron, Molecule, Computational chemistry