Quantum chemical simulation of low-basic AN-221(НСl) anion exchanger during the hydration and non-exchangeable absorption of phenylalanine
| Autor: | V. Yu. Khokhlov, O. N. Khokhlova, E. S. Trunaeva |
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| Rok vydání: | 2017 |
| Předmět: |
Quantum chemical
Solid-state physics Ion exchange Chemistry Gaussian Inorganic chemistry Sorption Phenylalanine 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Inorganic Chemistry symbols.namesake Materials Chemistry symbols Physical and Theoretical Chemistry 0210 nano-technology Basis set |
| Zdroj: | Journal of Structural Chemistry. 58:17-22 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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