A Novel Model for Chitosan/Hydroxyapatite Interaction

Abstract

Both PM5 semiempirical quantum mechanical calculation and QASR were used to introduce a novel model for the interaction between chitosan with hydroxyapatite. Results show that, the given structure is stable with no charge transfer, lower band gap energy (1.7 eV) and higher total dipole moment (7.2 Debye). Furthermore the interaction shows short bond lengths between chitosan and hydroxyapatite which confirms the strong interaction. The present structure is biologically active and dedicated for further interaction with the surrounding molecules in the biological system.