FT-IR and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) and the complexes CoL2(H2O)2(NO3)2, NiL2(H2O)2(NO3)2

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Dec 15;71(4):1466-73. doi: 10.1016/j.saa.2008.05.002. Epub 2008 May 13.

Abstract

In the paper a joint experimental and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) as well as its complexes CoL2(H2O)2(NO3)2 and NiL2(H2O)2(NO3)2 is reported. On the basis of FT-IR experiments and a DFT-derived scaled quantum mechanical force field the normal coordinate analysis of L was carried out. The FT-IR spectra of the two complexes were interpreted using the present assignment of L and computed vibrational data of the complexes. The ionic and charge transfer interactions in the complexes were assessed by means of natural bond orbital (NBO) analysis.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amidines / analysis
  • Amidines / chemistry*
  • Ions
  • Ligands
  • Models, Chemical
  • Models, Molecular
  • Models, Statistical
  • Models, Theoretical
  • Molecular Structure
  • Organometallic Compounds / chemistry
  • Quantum Theory
  • Software
  • Spectroscopy, Fourier Transform Infrared / methods*
  • Stress, Mechanical
  • Water / chemistry

Substances

  • Amidines
  • Ions
  • Ligands
  • Organometallic Compounds
  • Water
  • 3,5-dimethylpyrazole-1-carboxamidine