پديدآورندگان :
Ghiasi Mina ghiasi@alzara.ac.ir Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, 19835-389, Vanak, Tehran, Iran; , Fazeli Maryam ma.fa2285@gmail.com Department of Chemistry, Faculty of Physics Chemistry, Alzahra University, 19835-389, Vanak, Tehran, Iran;
كليدواژه :
Antioxidant , Polysaccharide , BDE , IP , QM calculation
چكيده فارسي :
de-N-acetylated β-(1→6)-D-N-acetylglucosamine homopolymer (polysaccharide intercellular adhesin, PIA) is a polysacchride that possesses a wide range of important biological activities. In present study, we used a quantum mechanical approach to shed light on the antioxidant ability of this compound in solution phase. The analysis of the theoretical bond dissociation enthalpy (BDE) values and of the radicals to determine the delocalization possibilities clearly shows the importance of the 2 -OH group in antioxidant reactivity. Density functional theory (DFT), B3LYP and UB3LYP for close and open shell systems respectively with split-valance 6-311G**basis set has been used to research the lowest energy geometry for all studied molecules.
