Synthesis, spectroscopic characterization, crystal structure, density functional theory studies and biological properties of coordination complex Ni(II) 2-fluorobenzoate with 3-hydroxypyridine

SERTÇELİK M., ÖZBEK F. E., Taslimi P., Durman M., Ozdemir M., YALÇIN B., ...More

APPLIED ORGANOMETALLIC CHEMISTRY, vol.34, no.9, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 34 Issue: 9
  • Publication Date: 2020
  • Doi Number: 10.1002/aoc.5802
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, BIOSIS, Chimica, Communication Abstracts, Compendex, Metadex, DIALNET, Civil Engineering Abstracts
  • Hacettepe University Affiliated: Yes


A novel Ni(II) complex containing 2-fluorobenzoate and 3-hydroxypyridine ligands was synthesized and characterized using elemental analysis, Fourier transform infrared (FT-IR) spectroscopy and single-crystal X-ray diffraction. FT-IR peaks show that the carboxylate group from 2-fluorobenzoate has a monodentate coordination mode. The coordination environment around the Ni2+ ion is of distorted octahedral geometry. The octahedral geometry consists of a total of four oxygen atoms from two carboxylate groups of two fluorobenzoate anions, two water molecules and two nitrogen atoms from two 3-hydroxypyridine ligands. The complex shows excellent inhibitory effects against some metabolic enzymes. K-i values for the complex were found as 108.17 +/- 25.63, 124.88 +/- 36.20, 28.11 +/- 2.87, 20.95 +/- 5.65 and 32.63 +/- 9.67 mu M against human carbonic anhydrase I, human carbonic anhydrase II, alpha-glycosidase, acetylcholinesterase and butyrylcholinesterase, respectively. In addition, geometry optimization and vibration frequencies were calculated, and single point energy was studied based on optimization. Experimental and theoretical data were compared. The B3LYP/6-31G(d,p) basis set was used for all calculations.