Computational Notes on the Reactivity of Some Functional Groups

Density functional theory calculations were used to study 6 functional groups namely; Carboxy, Amide, Aldehyde, Cyano, Isopropyl, Nitro and Nitrate. Each group is optimized and the vibrational spectrum of which is calculated. The total dipole moment is calculated at the same level of theory. Using PM3 semiemprical calculation the final heat of formation as a function of temperature is evaluated. The results prove that the reactivity of each functional group originates from its physical properties such as total dipole moment which reflects its static behavior in one hand and heat of formation which reflects its dynamic behavior on the other hand.