A DFT study of the structural and vibrational properties of α,ω-diamines
6TH International Conference of the Balkan Physical Union, İstanbul, Türkiye, 22 Ağustos 2006 - 26 Ağustos 2007, cilt.899, ss.557, (Tam Metin Bildiri)
- 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.