title: Structural and spectroscopic characterization of a thiosemicarbazidatodioxouranium(VI) complex: a combined experimental and DFT study.
abstract: The title thiosemicarbazidatodioxouranium(VI) compound was synthesized and characterized by FT-IR, NMR and UV-vis spectroscopies. Solid-state structure of the compound was confirmed by X-ray crystallography. Besides, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the C, H, Cl, N, O, S atoms and SDD pseudo-potential for the U atom, and compared with the experimental data. Using the TD-DFT method, electronic absorption spectra of the compound have been predicted at same level. As a result, a good agreement is obtained between the experimental and theoretical ones.
authors.affiliation: Department of Chemistry, Engineering Faculty, İstanbul University, 34320 İstanbul, Turkey.
authors.forename: Musa
authors.initials: M
authors.lastname: Şahin
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, Turkey. Electronic address: namiko@omu.edu.tr.
authors.forename: Namık
authors.initials: N
authors.lastname: Özdemir
authors.affiliation: Department of Chemistry, Engineering Faculty, İstanbul University, 34320 İstanbul, Turkey.
authors.forename: Tülay
authors.initials: T
authors.lastname: Bal-Demirci
authors.affiliation: Department of Chemistry, Engineering Faculty, İstanbul University, 34320 İstanbul, Turkey.
authors.forename: Bahri
authors.initials: B
authors.lastname: Ülküseven
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139 Samsun, Turkey.
authors.forename: Muharrem
authors.initials: M
authors.lastname: Dinçer
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Giresun University, 28100 Giresun, Turkey.
authors.forename: Mustafa Serkan
authors.initials: MS
authors.lastname: Soylu
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013882:Thiosemicarbazones / Q000737:chemistry*; D017974:Uranium Compounds / Q000737:chemistry*; D014732:Vibration
chemical_list: D013882:Thiosemicarbazones; D017974:Uranium Compounds
keywords: Crystal structure; DFT calculations; FT-IR; NMR; UV–vis