title: A combined theoretical and experimental study of chelidamate cadmium (II) complex, [Cd2(dpa)2(chel)2]⋅2[Cd(dpa)(chel)]⋅6H2O.
abstract: A new chelidamate complex of Cd (II) ion, [Cd2(dpa)2(chel)2]⋅2[Cd(dpa)(chel)]⋅6H2O [(chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, dpa: di (2-picolyl)amine)] was synthesized and characterized by spectroscopic (UV-Vis and FT-IR spectroscopy) and structural (single-crystal X-ray diffraction) methods. Quantum chemical calculations were carried out by using Hartree Fock (HF) and Density Functional Theory (DFT)/B3LYP methods Stuttgart/Dresden (SDD) basis set. The asymmetric unit of the title compound contains two symmetry unrelated monomeric units, one dimeric unit and six water molecules of crystallization. The geometries around the Cd (II) metal centers in the units can be described as distorted octahedral for the monomeric units and distorted monocapped trigonal prism for the dimeric unit. The electronic structure of the complex was calculated using time dependent DFT (TD-DFT) method with polarizable continuum model (PCM). Molecular stability and bond strength were investigated by applying natural bond orbital analysis (NBO). The computed frequencies were compared with experimental frequencies.
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Amasya University, Ipekköy, 05000 Amasya, Turkey. Electronic address: hatice.vural@amasya.edu.tr.
authors.forename: Hatice
authors.initials: H
authors.lastname: Vural
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139 Samsun, Turkey.
authors.forename: İbrahim
authors.initials: İ
authors.lastname: Uçar
keywords: Chelidamic acid; DFT; IR; Quantum chemical calculation; UV–Vis; X-ray diffraction