The X-ray revision of the structure of bis(4-hydroxybenzhydrazide)copper(II) sulfate(VI) dihydrate and its vibrational spectroscopy

• Published in: Structural chemistry Vol. 21; no. 2; pp. 405 - 414
• Main Authors: Drożdżewski, Piotr, Zasłona, Halina, Kubiak, Maria
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01.04.2010
• Subjects: Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Original Paper; Physical Chemistry; Theoretical and Computational Chemistry; Copper(II) complex; 4-Hydroxybenzoic hydrazide; 4-Hydroxybenzhydrazide; IR Raman spectra; Deuteration; DFT calculations; Crystal structure
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-009-9543-8

The structure of known copper(II) complex with 4-hydroxybenzoic acid hydrazide has been corrected on the basis of a new X-ray analysis. It has been found, that the sulfate(VI) ion is bonded in apical position of Cu(II) coordination pyramid having two organic ligands at the base. Two water molecules are not coordinated as has been postulated before, but stabilizes the sulfate(VI) group orientation and link the layers of complex molecules by strong hydrogen bonds. The detailed interpretation of the measured IR and Raman spectra has been performed with aid of both: quantum calculations as well as H/D and 63 Cu– 65 Cu isotope substitution.