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Two novel nickel(II) complexes, [Ni(4hbah) 3 ]SO 4 ∙CH 3 OH∙5H 2 O ( I ) and [Ni(4hbah) 3 ](SO 4 )·6H 2 O ( II ), have been synthesized and characterized by single-crystal X-ray crystallography. The nickel(II) coordinates three 4-hydroxybenzhydrazide (4hbah) ligands with the donor oxygen and nitrogen atoms arranged in fac configuration. Both compounds spontaneously decompose on air losing some water molecules and forming [Ni(4hbah) 3 ]SO 4 ∙CH 3 OH∙2H 2 O ( Ia ) and [Ni(4hbah) 3 ]SO 4 ∙2H 2 O ( IIa ), respectively. The Ia and IIa were used for measurement of IR and Raman spectra, which have been interpreted with help of DFT calculations and special experimental techniques, such as O,N-deuteration and 58 Ni/ 64 Ni isotope substitution. The combination of these experimental and theoretical attempts allowed us to make reliable assignment of the observed bands, including the strongly coupled nickel(II)–ligand vibrations. The Ia complex shows better antibacterial activity than the 4hbah ligand. |
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