- Conference date: 24–28 February 2008
- Location: Thiruvananthapuram, Kerala (India)
FT‐IR and Raman techniques were employed for the vibrational characterization of the food dye Carmoisine (E122). The equilibrium geometry, various bonding features, and harmonic vibrational wavenumbers have been investigated with the help of density functional theory (DFT) calculations. The first hyperpolarizability of the molecule is calculated. A good correlation was found between the computed and experimental wavenumbers. Azo stretching wavenumbers have been lowered due to conjugation and π‐electron delocalization. The optimized structure indicates intramolecular C–H …O=S hydrogen bonding in the molecule. Intramolecular charge transfer (ICT) responsible for the optical nonlinearity of the dye molecule has been discussed theoretically and experimentally.
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