Theoretical study of vibrational spectroscopy of segmented poly(etherurethanes)

Abstract

The presence of the hydrogen bonding between model urethane, ether and alcohol compounds were studied using quantum mechanical methods. Various conformations of hydrogen bonded pairs were obtained. The relative stability of model compounds with respect to their monomers was used as the basis of detecting hydrogen bonds. The relative shifts of the infrared absorptions of functional groups upon the formation of hydrogen bonds were observed in all structures. Thus, the quantum mechanical calculations can be a powerful tool for detecting hydrogen bonds in polymers.