Sharif Digital Repository

Chrysin is a bioflavonoid which possesses a wide range of important biological activities. In present study, we used a quantum mechanical approach to shed light on the antioxidant ability and antioxidant mechanism of chrysin to scavenge hydroxyl radical (˙OH) in solution phase. The analysis of the theoretical bond dissociation enthalpy (BDE) values and spin density of the radicals to determine the delocalization possibilities at B3LYP/6-311++G** level clearly shows the importance of the A-ring and the 7-OH group in antioxidant reactivity. In the next step, the inclusion of chrysin with β-CD has been investigated extensively using theoretical methods. Density functional theory (M05-2X)... 

Nanodiamond particles, basically those produced by detonation method, are acquiring progressive attraction in different fields such as material, biomedical, and environmental engineering. Aqueous environments are usually dealt with at different stages of preparation, preservation, and application of these particles. The aim of this article is to perform a systematic first-principles density functional theory analysis on the interaction of C35 ultrasmall octahedral nanodiamond and its full homogeneous carboxylated and aminated forms, with water derived specie, namely, neutral, protonated, and deprotonated water and (H2O)20 water cluster. The effect of solvent media on the interactions has...