Abstract
The Bioactive compounds have actions in the body that may escalate in good health. They are being used in the studies of prevention of heart disease, cancer and even more. Isoprene plays an important role in atmospheric chemistry; source is largely from woody plants. The molecular geometry shows larger bond length, this may be due to high nuclear charge attraction. The relationship between molecular geometry and potential energy visualizes by using potential energy surface. The scaled frequencies, Infrad, Raman with their vibrational assessment along with potential energy distribution are carried out. From the low energy to extrapolated energy, the geometry connectivity using B3LYP/6-31G (d, p): UFF was found to be higher than the B3LYP/cc-pvqz: HF/3-21G (ONIOM). The sites of electrophile and nucleophile sites, the tittle of compound was calculated at the B3LYP/6-31G (d, p) optimized geometry. FMO and NLO study shows the chemical activity. Docking studies explains how small molecules bind to a macromolecular target.
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