A normal vibrational spectroscopic analysis has been carried out for polybenzamide for both cis-trans and all-trans structures. The valence force field suitable for non-redundant coordinates was taken from several earlier studies. The calculated values coincide well with the experimental data including the polarization observations. Several vibrations above 1000cm-1 were found to be sensitive to changes in intermolecular interactions. The changes in these specific vibrations have been interpreted as originating from the electronic redistribution of the cross-conjugated backbone, directly related to changes in the hydrogen bond interactions. The potential energy terms associated with the backbone stretching vibrations are found to be perturbed significantly. The theoretical moduli of two molecular crystals involving both the cis-trans and the all-trans conformations have been calculated.
Посилання на статтю:
Normal vibration of polybenzamide / Xiaozhen Yang*, Zaiqing Weng and Renyuan Qian // Polymer. – 1993. – Vol 34. – P. 43-47.