Computational studies of polyelectrolytes containing zeolitic fragments

Ab initio molecular orbital methods at different levels of theory were used to calculate the structures and sodium affinities of polyelectrolytes containing zeolitic fragments. The sodium affinity was found to decrease due to the substitution of an OCH3 group by an OSiH3 group in the zeolitic fragments and increase due to substitution of boron atoms for aluminum atoms. In two of the systems, the addition of a sodium cation resulted in a decrease in the Al-O-C and Al-O-Si bond angles.