The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers
As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out. The simulation was carried out by combining the basic magnesium carbonate and biop...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
North-Caucasus Federal University
2024-09-01
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| Series: | Современная наука и инновации |
| Subjects: | |
| Online Access: | https://msi.elpub.ru/jour/article/view/1617 |
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| Summary: | As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out. The simulation was carried out by combining the basic magnesium carbonate and biopolymer through a magnesium atom and various functional groups, respectively. As a result of the analysis of data obtained during computer quantum chemical modeling, it was found that the stabilization of basic magnesium carbonate by biopolymers is energetically advantageous (∆E > 736 kcal/mol) and chemically stable (0.034 ≤ η ≤ 0.075 eV). The optimal configuration of the interaction of the basic magnesium carbonate with each biopolymer has also been determined. As a result, it was found that the stabilization of the basic magnesium carbonate by chitosan, in which the interaction occurs through a hydroxyl group attached to the C3 of the glucosamine residue, has optimal values of the difference in energy (∆E = 736.224 kcal/mol) and chemical hardness (η = 0.059 eV) compared with other biopolymers. |
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| ISSN: | 2307-910X |