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Journal of Structural Chemistry

2017 year, number 1

QUANTUM CHEMICAL SIMULATION OF LOW-BASIC AN-221(НСl) ANION EXCHANGER DURING THE HYDRATION AND NON-EXCHANGEABLE ABSORPTION OF PHENYLALANINE

E. S. Trunaeva, O. N. Khokhlova, V. Yu. Khokhlov
Voronezh State University, Voronezh, Russia
Keywords: квантово-химическое моделирование, гидратация, фенилаланин, низкоосновный анионообменник, необменное поглощение, quantum chemical simulation, hydration, phenylalanine, low-basic anion exchanger, non-exchangeable absorption

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.