Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (12): 1062-1068. Previous Articles     Next Articles

Original Articles


徐丽娜1 2,肖鹤鸣*1,方国勇1 2,居学海1   

  1. (1 南京理工大学化学系 南京 210094)
    (2 温州大学化学与材料科学学院 温州 325027)
  • 投稿日期:2004-08-04 修回日期:2005-02-23 发布日期:2010-12-10
  • 通讯作者: 肖鹤鸣

Theoretical Study on Intermolecular Interactions of 3-Nitro-1,2,4-triazol-5-one Dimers

XU Li-Na1,2, XIAO He-Ming*1, FANG Guo-Yong 1,2, JU Xue-Hai1   

  1. (1 Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)
    (2 School of Chemistry and Materials Science, Wenzhou University, Wenzhou 325027)
  • Received:2004-08-04 Revised:2005-02-23 Published:2010-12-10
  • Contact: XIAO He-Ming

Six optimized stable NTO dimers found on the potential energy surface and their electronic structures have been obtained by using density functional theory method at the B3LYP/6-311++G** level. The intermolecular interaction energy was calculated with basis set superposition error correction and zero point energy correction. The greatest corrected intermolecular interaction energy of the dimer is -53.66 kJ/mol. Charge transfer between two subsystems is small. Natural bond orbital analysis was performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomer to dimer with the temperature ranging from 200.0 to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the strong hydrogen bonds contribute to the dimers dominantly, while the binding energies are not only determined by hydrogen bonding. The dimerization process can occur spontaneously at lower or room temperature.

Key words: 3-nitro-1,2,4-triazol-5-one, intermolecular interaction, density functional theory, natural bond orbital analysis, thermodynamic property