Theoretical Study of Some Elimination and Addition Reactions Using Density Functional Theory

Elimination and Addition reactions are a group of the chemical reactions that haveextensive applications in the synthesis of organic compounds. In these reactions, usually two ormore species are combined together, and if the reactants are asymmetrical, two or more productsare produced, which mainly one of the products is stable thermodynamically or kinetically incompare with others and is introduced as the main product or preferred product. Determinationof the thermodynamic stability of chemical compounds and the prediction of preferred reactionproduct is one of the favorable subjects of theoretical chemists. This matter is done in densityfunctional theory (DFT) [1] by quantum indicators such as electronic chemical potential [2[,absolute chemical hardness and softness ]3[, molecular polarization and absoluteelectrophilicity[4]. The main purpose of this project is to determine that with which the aboveindicators and which definitions of these indicators, can predicted and describe the quantitativedistribution of the products of the mentioned reactions and, consequently, the main route of theprocess with more appropriately.The obtained result show that almost in all cases, the hardnessesand global electrophilicities with corresponding maximum hardness principle (MHP) andminimum electrophilicity principle (MEP) respectively, can predict the major product of bothaddition and elimination reactions correctly.

کلیدواژه ها:

Density Functional Theory ، Chemical Potential ، Absolute Chemical Hardnes and Absolute Electrophilicity