Science · 2007 · 172 citations · 15 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryInorganic ChemistryPhysical ChemistryAb Initio MethodsAb Initio Structure PredictionCrystal ChemistryDensity Functional TheoryElectron CountingMolecular Orbital TheoryAb Initio Potential Energy SurfacesBoron ChemistryDelocalized Molecular OrbitalsLocalized Molecular OrbitalsLowest Unoccupied Molecular OrbitalMetal HydridesValence Electron StructureWade-mingos Rules
Whereas boron has many hydrides, aluminum has been thought to exhibit relatively few. A combined anion photoelectron and density functional theory computational study of the Al4H-6 anion and its corresponding neutral, Al4H6, showed that Al4H6 can be understood in terms of the Wade-Mingos rules for electron counting, suggesting that it may be a borane analog. The data support an Al4H6 structure with a distorted tetrahedral aluminum atom framework, four terminal Al-H bonds, and two sets of counter-positioned Al-H-Al bridging bonds. The large gap between the highest occupied and the lowest unoccupied molecular orbitals found for Al4H6, together with its exceptionally high heat of combustion, further suggests that Al4H6 may be an important energetic material if it can be prepared in bulk.
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Ups of buckminsterfullerene and other large clusters of carbon
Shihe Yang, C. L. Pettiette, J. Conceição et al. · Chemical Physics Letters · 1987 · 441 citations
Paul von Ragué Schleyer, Katayoun Najafian · Inorganic Chemistry · 1998 · 263 citations