4 research outputs found
N′-(2,3-Dihydroxybenzylidene)isonicotinohydrazide
The title compound, C13H11N3O3, crystallized with two independent molecules in the asymmetric unit. One of the molecules is twisted while the other is almost planar, with dihedral angles of 28.02 (6) and 2.42 (9)°, respectively, between the benzene and pyridine rings. Intramolecular O—H⋯O and O—H⋯N hydrogen bonds are present in both molecules. The two independent molecules are linked by pairs of O—H⋯O hydrogen bonds. The crystal structure is further stabilized by intermolecular N—H⋯N hydrogen bonds and C—H⋯N and C—H⋯O interactions
Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex
In this study, the structural and bonding
characteristic of 1-(2,6-Dimethylphenylamino)propane-1,2-dione
dioxime ligand and its nickel(II) complex were examined by
means of quantum chemical computations. Primarily, comprehensive calculations
were performed on these compounds at the DFT, HF and semi-empirical levels of
theory by using different basis sets. The structural accuracy of ligand and
complex were investigated by comparing the calculated values to the bond
lengths and angles measured in X-ray structures. Then, comparison of the
methods was applied by considering quality factors calculated for different
basis sets of each method. The theoretical
structural studies on ligand and complex were carried out by UV-Vis, FT-IR and
NMR spectral analysis. The calculated vibrational bands, electronic absorption spectrum and NMR chemical shifts were determined to be consistent with the
experimental results. In additional, the characteristic of the metal-ligand
interactions were demonstrated by natural bond orbital (NBO) analysis