A DFT study of the structural and vibrational properties of alpha,omega-diamines


Saglam S., Ozbay A., Bayari S. H.

6th International Conference of the Balkan-Physical-Union, İstanbul, Turkey, 22 - 26 August 2006, vol.899, pp.557 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 899
  • Doi Number: 10.1063/1.2733298
  • City: İstanbul
  • Country: Turkey
  • Page Numbers: pp.557

Abstract

alpha,omega-Long-carbon-chain diamines (NH2(CH)(n)NH2) are used as a very important bidentate ligand forming chelate agents. Molecular parameters (bond lengths, bond angles and dipole moments) and vibrational IR spectra (harmonic wavenumbers, absolute intensities) of alpha,omega-diamines (NH2(CH)(n)NH2, n=3-8,10,12) have been predicted by density functional theory with the combined Becke3-LYP gradient exchange-corrected functional (DFT(B3LYP)) approach. The molecular parameters computed by means of the DFT method are in a good agreement with the experimental data. The trends in the computed vibrational frequencies and intensities are monitored as a function of the chain length.