Geometry-optimized 3-21G ab initio calculations were performed on the [R3Al⋯H⋯A1R3]−ion with R = H or R = CH3. The lowest energy was obtained with a linear Al⋯H⋯Al structure. Small rotational barriers and bending energies are also reported. In addition, the structure of [H3Al⋯Cl⋯AlH3]−was calculated for comparison and found to be bent.
ASJC Scopus subject areas
- General Chemistry
- Colloid and Surface Chemistry