The use of density functional theory (DFT) to calculate the proton transfer phenomena of dimeric aluminum (III) water complexes. Investigations show that the species with a small amount of charge had the tendancy towards a five-coordinate trigonal bipyramid configuration. It was found that the water molecules could not provide enough negative charge to serve as a bridging ligand to stabilize the Al (III) ions. The results show that the energy differences among the isomers of hydroxyl Al could convert into each other easily at room temperature.
|Original language||English (US)|
|Number of pages||7|
|Journal||Journal of Chemical Physics|
|State||Published - Sep 8 2004|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry