Theoretical Study of the Regioselectivity of Some Monomers: Chitin and Chitosan

Year 2024, Volume: 8 Issue: 2, 164 - 169

Boulanouar Messaoudı , Samir Benykhlef

https://doi.org/10.32571/ijct.1491250

Abstract

Biopolymers have become more and more attractive nowadays for both experimental and theoretical studies because of their importance in our daily life. In this contribution, the electronic properties and reactivity behavior of some biomonomers; chitin and chitosan have been thoroughly investigated theoretically using density functional theory (DFT) B3LYP/6-31G(d) level of theory. The regioselectivity of these molecules has been rationalized by using both Fukui and Parr indices in order to explain and show the most probable sites to be attacked towards nucleophiles and electrophiles. For the three studied monomers, the oxygen and nitrogen atoms were found to be the most reactive sites. Parr functions and Fukui functions found to be complementary while explaining the possible regioselectivity.

Keywords

DFT, Monomers, Fukui and Parr functions, Regioselectivity

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