Structural and spectroscopic characterization of a thiosemicarbazidatodioxouranium(VI) complex: A combined experimental and DFT study

Sahin M., Ozdemir N., Bal-Demirci T., Ulkuseven B., Dincer M., Soylu M. S.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.135, ss.994-1001, 2015 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 135
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.saa.2014.08.008
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.994-1001
  • Anahtar Kelimeler: Crystal structure, FT-IR, NMR, UV-vis, DFT calculations, TRANSITION-METAL COMPLEXES, MOLECULAR-ORBITAL METHODS, CRYSTAL-STRUCTURES, AQUEOUS-SOLUTION, DIOXOURANIUM(VI) COMPLEXES, EFFICIENT IMPLEMENTATION, ELECTRONIC-STRUCTURES, EXCITATION-ENERGIES, ANTITUMOR-ACTIVITY, THIOSEMICARBAZONE
  • İstanbul Üniversitesi Adresli: Evet

Özet

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) H-1 and C-13 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. (C) 2014 Elsevier B.V. All rights reserved.