An ab initio investigation of zinc chloro complexes.
A series of geometry, frequency, and energy calculations of chloroaquazinc(II) 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 zinc(II) in the presence of chloride is discussed, and Raman spectra of zinc perchlorate with increasing amount of chloride are presented.
Pye
Cory C
CC
Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, Canada B3H 3C3. cory.pye@smu.ca
Corbeil
Christopher R
CR
Rudolph
Wolfram W
WW
D002712:Chlorides / Q000737:chemistry*; D008958:Models, Molecular; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014867:Water / Q000737:chemistry; D017967:Zinc Compounds / Q000737:chemistry*
D002712:Chlorides; D017967:Zinc Compounds; D014867:Water; C016837:zinc chloride