Abstract

Structural Defects in Imidates : An Ab Initio Study

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 imidate group. The important vibrational bands, geometrical parameters and thermal parameters are reported. The theoretical calculations were done at the DFT level using Gaussian03 software.