C-H center dot center dot center dot Ni interactions and cyano-bridged heteronuclear polymeric complexes studied by vibrational spectroscopy and quantum chemistry calculations

KÜRKÇÜOĞLU G. S., Sayin E., Gor K., Arslan T., BÜYÜKGÜNGÖR O.

VIBRATIONAL SPECTROSCOPY, vol.71, pp.105-114, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 71
  • Publication Date: 2014
  • Doi Number: 10.1016/j.vibspec.2014.01.001
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.105-114
  • Eskisehir Osmangazi University Affiliated: Yes


Three 1D bimetallic M(II)/Ni(II) (M = Cu, Zn and Cd) complexes, [Cu(OHepy)(2)Ni(CN)(4)] (1), [Zn(OHepy)(2)Ni(CN)(4)] (2) and [Cd(OHepy)2Ni(CN)4](n) (3) (2-(2-hydroxyethyl)pyridine abbreviated to OHepy), have been synthesized and characterized by FT-IR and Raman spectroscopy, elemental, thermal analyses and single crystal X-ray diffraction techniques. FT-IR and Raman spectra of OHepy have been experimentally and theoretically investigated in the region of 4000-250 cm(-1). The corresponding vibrational assignments of OHepy are examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-311++G(d, p) basis set. Moreover, reliable vibrational assignments have been made on the basis of potential energy distribution (PED). The structures of the complexes consist of one-dimensional polymeric chain -M(OHepy)(2)-NC-Ni(CN)(2)-CN-M(OHepy)(2-), in which the M(II) and Ni(II) atoms are linked by CN groups. The nickel atom is fourfold coordinated with four cyanide-carbon atoms in a square planar arrangement and the metal(II) atoms are sixfold coordinated with two cyanide nitrogen, two OHepy nitrogen and two OHepy oxygen atoms, in a distorted octahedral arrangement. In all the complexes adjacent chains are connected by pi...pi C H...Ni and O-H...N hydrogen bonding interactions to form two and three dimensional networks. (C) 2014 Elsevier B.V. All rights reserved.