【摘 要】
：
The thermodynamic properties of the reaction of amide and formaldehyde were calculated via B3LYP method when substituents chosen included CH3, CH2CH3, CH2CH2CH3
【机 构】
：
Xi'an Modern Chemistry Research Institute,Applied Chemistry Department
【基金项目】
：
Supported by the Key Project for Explosives of Commission of Science Technology and Industry for National Defense, China
论文部分内容阅读
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.
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