Combined experimental-theoretical characterization of chelidamate nickel complex with 4-methylpyrimidine

Vural H., Ucar I., Soylu M. S.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.152, pp.584-590, 2016 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 152
  • Publication Date: 2016
  • Doi Number: 10.1016/j.saa.2014.12.118
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.584-590
  • Keywords: Chelidamic acid, X-ray diffraction, IR, UV-Vis, DFT, NBO, DIHYDRODIPICOLINATE SYNTHASE, METAL-COMPLEXES, EPR PARAMETERS, ACID, FRAMEWORKS, CRYSTAL
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

A new chelidamate complex of nickel(II) ion, [Ni(chel)(H2O)(2)(mpd)]center dot 2H(2)O [chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, mpd: 4-methylpyrimidine] was synthesized and characterized by single-crystal X-ray diffraction, UV-Vis and FT-IR spectroscopy. Intermolecular O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds and pi-pi stacking interactions appear to be effective in the stabilization of the crystal structure. Theoretical calculations have been carried out by using Hartree-Fock (HF)/6-31G (d) and Density Functional Theory (DFT)/6-31+G (d). Molecular geometry from X-ray experiment of Ni(II) complex in the ground state was compared using unrestricted hybrid density functional B3LYP. HOMO-LUMO energies, absorption wavelengths and excitation energy were computed by time dependent DFT (TD-DFT) method with polarizable continuum model. The observed FT-IR vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The natural charges on the atoms and second-order interaction energies were derived from natural bond orbital analysis (NBO). (C) 2015 Elsevier B.V. All rights reserved.