Theoretical studies on the structures,properties,and aromaticity of germatropylium cations

Abstract

The electronic structures and properties of the germatropylium cation series have been investigated using basis set 6–31G (d,p) and hybrid density functional theory. Basic measurements of aromatic character derived from structure, molecular orbitals and a variety of magnetic criteria (magnetic isotropic, anisotropic susceptibilities, and nucleus-independent chemical shift) are considered. Energetic criteria suggest that Ge12, Ge123, C123, and C12 enjoy conspicuous stability. Also, by magnetic criteria: Χ_iso, Χ_aniso and NICS, these systems are among the most aromatic of the family. NICS criteria and the presence of (4n + 2) π electrons confirm that these compounds exhibit aromatic characteristics.