5-Methyl-2-hydroxy-acetophenone-thiosemicarbazone and its nickel(II) complex: Crystallographic, spectroscopic (IR, NMR and UV) and DFT studies

详细信息    查看全文

• 作者：Işın Kılıç ; -Cıkla^a ; ^{ikilic@omu.edu.tr" class="auth_mail" title="E-mail the corresponding author} ; Ş&uuml ; kriye G&uuml ; veli^b ; ^{sguveli@istanbul.edu.tr" class="auth_mail" title="E-mail the corresponding author} ; Metin Yavuz^a ; T&uuml ; lay Bal-Demirci^b ; Bahri &Uuml ; lk&uuml ; seven^b
• 关键词：Nickel(II) complex ; X-ray diffraction ; DFT calculations ; IR and NMR spectroscopy ; Electronic structure
• 刊名：Polyhedron
• 出版年：2016
• 出版时间：17 February 2016
• 年：2016
• 卷：105
• 期：Complete
• 页码：104-114
• 全文大小：2403 K

文摘

A new 5-methyl-2-hydroxy-acetophenone-thiosemicarbazone ligand (L) and its nickel(II) complex [Ni(L)(PPh₃)] were synthesized. The crystal structure of free ligand and its complex has been determined by single crystal X-ray diffraction technique. In the complex, thiosemicarbazone ligand is coordinated to nickel through ONS mode. The structures were also characterized by elemental analysis, IR, ¹H NMR and UV–Vis. spectroscopies. In addition, the molecular geometries, vibrational frequencies and gauge-independent atomic orbital (GIAO) ¹H NMR chemical shift values of the compounds in the ground state have been calculated using the density functional theory (B3LYP) method with 6-311G(d,p) basis set for C, H, N, O, P, S atoms and LANL2DZ basis set for Ni atom. Electronic transitions were calculated using the time-dependent density functional theory (TD-DFT) formalism and the experimental spectra of the compounds have been discussed.