Ab Initio Modeling of the Structural Defects in Amides

Author(s): M. Fathima Begum, Hema Tresa Varghese, Y. Sheena Mary, C. Yohannan Panicker and M. Abdul Salim

A series of models was constructed with varying lengths of conjugated chain containing different carbon atoms on each side of a core containing an amide group. The important amide bands, geometrical parameters and thermal parameters are reported. The theoretical calculations were done at the DFT level using Gaussian03 software.

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