Akademik Veri Yönetim Sistemi
JOURNAL OF COORDINATION CHEMISTRY, cilt.1, ss.1-14, 2023 (SCI-Expanded, Scopus)
ABSTRACT
The N2O2-tetradentate Schiff-base complex of zinc(II) was synthesized by the template reaction of 5-ethoxy-2-hydroxy-acetophenone-S-methylthiosemicarbazone and 2-hydroxy-benzaldehyde
(1)/2-hydroxy-4-methoxy-benzaldehyde (2). The compounds were
characterized by elemental analysis, UV–visible, FT-IR, 1
H NMR
spectra, and thermogravimetric analyses. Antioxidant activities of
the compounds were determined with Cupric Reducing
Antioxidant Capacity and 2,2-diphenyl-1-picrylhydrazyl (DPPH)
radical scavenging assays. The molecular geometries and vibrational frequencies were calculated using density functional theory
(DFT/B3LYP) with the 6-311þþG(d,p) basis set. The 1
H NMR
chemical shift values of the ligand and complexes in the ground
state were calculated with the gauge-independent atomic orbital
(GIAO) approach applying the same method and the basis set
and compared with the experimental data. Using the TD-DFT
method, electronic absorption spectra of the complexes were predicted at the same level. Also, the non-covalent interaction (NCI)
plot index analysis reveals the presence of different kinds of noncovalent interactions in all complexe