Computational Study of δ-cadinene of Cotton and Catechin of Green Tea as Nanostructure Compound

Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject of intense experimental research. Plants represent a main source of natural antioxidants that might serve as leads for the development of novel drugs. Most of these bioactive properties correlating with antioxidant activity of phenolic compounds found in the plants. Cotton and Green Tea known to have various medicinal properties since several decades ago were evaluated for their antioxidant compounds, Most of these bioactive properties correlated with antioxidant activity of phenolic compounds found in plants. This study involves substitution of the functional groups in active site of some terpenoids isolated from these plants with other functional groups and calculation by keywords Opt, NMR and Freq for optimization and chemical shift calculations and drive thermodynamic parameters including Enthalpy, Gibbs free energy respectively. The quantum mechanics calculations were carried out GAUSSIAN98 at NMR by using B3LYP methods with 6-31G basis set.