σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
Amlan J. Kalita, Kangkan Sarmah, Farnaz Yashmin, Ritam R. Borah, Indrani Baruah, Rinu P. Deka, Ankur K. Guha
Abstract
Abstract Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu 5 Al 2+ and Cu 5 Ga 2+ clusters are global minima in their singlet ground states. These clusters are thermodynamically and kinetically very stable. Detailed electronic structure analyses reveal the presence of σ-aromaticity which is the driving force for the stability of the planar form.
Topics & Concepts
PlanarAromaticityGalliumSinglet stateAluminiumMaxima and minimaAb initioComputational chemistryChemical physicsAb initio quantum chemistry methodsMaterials scienceCrystallographyMolecular physicsChemistryMoleculeAtomic physicsPhysicsComputer scienceOrganic chemistryComputer graphics (images)Mathematical analysisExcited stateMetallurgyMathematicsBoron and Carbon Nanomaterials ResearchSuperconductivity in MgB2 and AlloysInorganic Chemistry and Materials