An ab initio investigation of scandium chloro complexes

Abstract

A series of geometry, frequency, and energy calculations of chloroaquascandium(III) complexes were carried out at up to the MP2/6-31+G* level. A thorough examination of all species up to and including hexacoordinate species, and with up to six chlorides, was carried out. The structures of the complexes are compared with experimental data where available. The solution chemistry of scandium(III) in the presence of chloride is discussed.Key words: scandium, aqua complexes, chloro complexes, ab initio.