Molecular structure and charge-shift bonding in AlBe7Cl3: A DFT and QTAIM analysis
Abstract
He structural and electronic properties of the three-winged rotor molecule AlBe7Cl3 were investigated using density functional theory (DFT). Geometry optimizations at B3LYP, TPSS, TPSSh, and M06 levels, supported by vibrational analysis, confirmed a stable C3v symmetry with a Be-Al pole. QTAIM and ELF analyses revealed highly polar covalent Be-Cl bonds. Significant electron localization was identified in Be-Be and Be-Al interactions, signifying robust covalent character, while the axial Be-Al interface exhibited weaker bonding attributed to non-participating Al lone pairs and steric effects. Delocalization indices and IRI studies further confirmed multicentre delocalized bonding as a key structural stabilizer. These findings elucidate the complex bonding framework of AlBe7Cl3, offering critical insights for its potential applications in catalysis and materials science.
Fields of Study & Subjects
Inorganic Chemistry and Materials
X-ray Diffraction in Crystallography
Boron and Carbon Nanomaterials Research
Publication details
- Journal / source
- International Journal of Chemical Research and Development
- Publisher
- Comprehensive Publications
- Volume
- 8
- Issue
- 4
- Pages
- 27–31
- Publication date
- 1 April 2026
- Language
- EN