Quantum chemical simulation of low-basic AN-221(НСl) anion exchanger during the hydration and non-exchangeable absorption of phenylalanine

Abstract

The formation of structures obtained during the hydration and non-exchangeable absorption of phenylalanine by a low-basic AN-221 ion exchanger in the НСl form is modeled in the work. Quantum chemical calculations are made using the Gaussian 03 program implementing the B3LYP hybrid density functional with the 6-31G++(d,p) basis set. The sequence of hydration and dissociation of functional groups of the ion exchanger is determined, the structure is optimized, and its formation energy during the non-exchangeable sorption of phenylalanine by the AN-221 (НСl) anion exchanger is estimated.