A DFT Study of the Structural and Vibrational Properties of α,ω-diamines

Details A DFT Study of the Structural and Vibrational Properties of α,ω-diamines A DFT Study of the Structural and Vibrational Properties of α,ω-diamines

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..557s&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 557-557 (2007).

Physics

Infrared Spectra, Vibrational Analysis, Density-Functional Theory

Scientific paper

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)nNH2, 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.

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