A DFT study of the structural and vibrational properties of α,ω-diamines

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

6TH International Conference of the Balkan Physical Union, İstanbul, Türkiye, 22 Ağustos 2006 - 26 Ağustos 2007, cilt.899, ss.557 identifier identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 899
  • Doi Numarası: 10.1063/1.2733298
  • Basıldığı Şehir: İstanbul
  • Basıldığı Ülke: Türkiye
  • Sayfa Sayıları: ss.557
  • Anahtar Kelimeler: α,ω-Long -carbon-chain diamines, DFT, IR spectra
  • Gazi Üniversitesi Adresli: Evet

Özet

α,ω,-Long -carbon-chain diamines (NH2(CH) nNH2) 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 α,ω-diamines (NH2(CH)nNH 2, 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. © 2007 American Institute of Physics.