Zinc(II) and Mercury(II) Complexes of Pyrazole-Based NNN-Type Ligands: Syntheses, X-ray Structures, Thermal Analyses and DFT Studies

HOPA Ç., Kurtaran R., AZİZOĞLU A., ALKAN M., Arslan N. B., Kazak C.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, vol.637, no.9, pp.1238-1245, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 637 Issue: 9
  • Publication Date: 2011
  • Doi Number: 10.1002/zaac.201100077
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1238-1245
  • Keywords: Pyrazole, Single-crystal structure, Density functional calculations, Zinc, Mercury, CRYSTAL-STRUCTURE, SPECTROSCOPIC PROPERTIES
  • Ondokuz Mayıs University Affiliated: Yes


Monomeric zinc(II) and mercury(II) complexes containing tripodal nitrogen donor ligand 2,6-bis(3,4,5-trimethyl-N-pyrazolyl)pyridine (btmpp) were synthesized, and characterized by elemental and spectroscopic (IR, UV/Vis) analyses, TG-DTA and single-crystal X-ray diffraction studies. X-ray analyses of the complexes [Zn(btmpp)Cl-2] (2) and [Hg(btmpp)(SCN)(2)] (3) showed that both structures crystallize in space group P2(1)/c with a = 7.9722(6), b = 18.3084(13), c = 13.3117(9) angstrom and Z = 4 for 2 and a = 8.7830(3), b = 21.1489(7), c = 12.0682(4) angstrom and Z = 4 for 3. Both monomeric units contain pentacoordinate metal ions in distorted square-pyramidal arrangement. The structures of complexes 2 and 3 were also computed with DFT methods at B3LYP/LanL2DZ level and are in good agreement with the experimental values obtained from X-ray analysis. The NPa charge distributions, HOMO-LUMO gaps, and dipole moments for 1, 2, and 3 were also reported. Natural bond orbital analyses were performed to reveal local charges and charge transfers in 1, 2, and 3.