Title
Prediction of chemical reactivity of cellulose and chitosan based on density functional theory
Authors
FERIDE AKMAN

Received February 17, 2016
Published Volume 51 Issue 3-4 March-April
Keywords cellulose, chitosan, DFT, FMOs, MEP, ESP, Mulliken atomic charge

Abstract
In this work, the molecular structural geometry, the theoretical description of charge distribution, chemical reactivity descriptors, such as electronegativity, chemical hardness, polarizability, electrophilicity index, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), electrostatic potential (ESP) and electronic and bonding nature of cellulose and chitosan in dimer structure have been investigated by using the density functional theory in order to gain deeper insights into the nature of these compounds. Chemical reactivity based on the density functional theory (DFT) is useful in identifying the reactive regions of cellulose and chitosan and in analyzing their structures accurately.