Theoretical Studies on Substituent Effect of the Reaction of Amide and Formaldehyde

摘要

The thermodynamic properties of the reaction of amide and formaldehyde were calculated via B3LYP method when substituents chosen included CH3,CH2CH3,CH2CH2CH3,CH2CH2CH2CH3,CH(CH3)2,CH2CH(CH3)2,CH(CH3)CH2CH3 and C(CH3)3.Based on the optimization of the structures for reactants and products,the thermodynamic functions of all the species for an actual state were obtained.The thermodynamic data and the equilibrium constants were investigated within a temperature range of 300―343.15 K.The calculated results show that the reaction is exothermic and spontaneous.The trends of all thermodynamic properties are consistent with the temperature.The preferential order of the substituent effect is CH2CH(CH3)2>CH(CH3)CH2CH3>CH2CH2CH2CH3> CH2CH2CH3>CH2CH3≈CH(CH3)2>C(CH3)3≈CH3.