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Phys Chem Chem Phys. 2006 Dec 14;8(46):5428-36. Epub 2006 Oct 26.

An ab initio investigation of zinc chloro complexes.

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1
Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, Canada B3H 3C3. cory.pye@smu.ca

Abstract

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.

PMID:
17119651
DOI:
10.1039/b610084h
[Indexed for MEDLINE]
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