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In this study, physio-chemical properties of effective compounds of fennel plant were investigated through using computational chemistry. To do this, trans-anethole, estragole, 3'hydroxyanethole and 4methoxycinnamyl alcohol compounds that the most active ingredient combinations make up the fennel plant have been carried out at three different levels of HF, BLYP and B3LYP theories using 6-31G*, 6-311G*, 6-311G**, 6-311+G and 6-311++G basis sets. Additionally, ab initio calculation in the gas phase have been studied and physio-chemical parameters including Gibbs free energy, thermal energy, enthalpy, entropy, and thermal capacity in constant volume (CV) of these compounds have been computed as well as Gibbs free energy in polar solvents such as ethanol and methanol and water. Based on these obtained data the structural stabilities of these flavorful compounds have been discussed. However, in these herbal effective compounds presented here the natural bond orbital (NBO) analysis has been performed which seemed quite informative to show some important atomic and structural features. The result lead to the issue that all those compounds in polar solvents, particularly alcoholic solvents solved and the compounds can be used sufficiently to extract the active ingredients of herb fennel.

Physio-chemical Investigation and Natural Bond Orbital Analysis of the Most Actives Ingredient of Fennel Plant