TOPOLOGICAL MODELING OF THE REACTIVE CAPACITY AND BIOLOGICAL ACTIVITY OF SOME AMINO-POLYSACCHARIDES
B. Askarov, B. K. Oksengendler, N. N. Turaeva, S. S. Rashidova
Keywords: vibronic interaction, Jahn-Teller effect, potential energy surface (PES) of a chemical reaction, topology, dynamical system, electronic structure
Pages: 798-801
Abstract
The work is devoted to a microscopic analysis of the reactive capacity of chitin. An algorithm for modeling the deacetylation reaction in a monomeric unit of chitin is described. The reaction coordinate and the potential energy surface topography are determined taking into account the electron-vibrational interaction and low-symmetry perturbations within Jahn-Teller theory. Based on this algorithm, the topological modeling of the deacetylation process is performed for the first time and a mechanism of the biological activity of chitosan is proposed.
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