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Chemical Research in Chinese Universities ›› 2010, Vol. 26 ›› Issue (6): 1007-1010.

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

LAI Wei-peng1*, LIAN Peng1, QIU Shao-jun1, GE Zhong-xue1, WANG Bo-zhou1 and XUE Yong-qiang2   

  1. 1. Xi’an Modern Chemistry Research Institute, Xi’an 710065, P. R. China; 
    2. Applied Chemistry Department, Taiyuan University of Technology, Taiyuan 030024, P. R. China
  • Received:2009-12-09 Revised:2010-04-19 Online:2010-11-25 Published:2010-12-01
  • Contact: LAI Wei-peng E-mail:lwpdry@126.com
  • About author:LAI Wei-peng. E-mail: lwpdry@126.com
  • Supported by:

    Supported by the Key Project for Explosives of Commission of Science Technology and Industry for National Defense, China(No.2371000415).

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Abstract: 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.

Key words: 1,3,5-Trinitro-1,3,5-triazacyclohexane(RDX), Substituent effect, Thermodynamics