A Quantum Chemical Study on the Characteristics of Molecules Constituting Essential Oil

In order to understand the characteristics of molecules constituting essential oil, ab intio calculations were carried out for 18 molecules produced by the Mevalonate biosynthetic pathway. As a result of the calculation, we proposed HOMO and LUMO, which are useful for predicting the site of nucleophilic, electrophilic, and radical reaction. And the nucleophilicity of essential oil molecules calculated by HOMO and LUMO energies was greater than the electrophilicity also. It showed that a good linear relationship between electronic chemical potential and electro accepting power. And we have reported the dipole moment and ㅔpolarizability, which are physical properties of essential oil molecules. In the reaction of molecules constituting essential oil with oxygen, the values of the reaction Gibbs energy were –2814.14kcal/mol -2542.33kcal/mol and the reaction enthalpy ranged -2875.03kcal/mol to -2605.94 kcal/mol. From this, we concluded that the reaction with oxygen occurs spontaneously with work productivity and is an exothermic process. These results will be helpful for future molecular studies of essential oils.