Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (4): 590-595. Previous Articles     Next Articles

Original Articles

5-硝基-1-氢-四唑分子热分解反应机理的密度泛函理论研究

王敬;顾健德;田安民   

  1. 四川大学化学学院,成都(610064);中国科学院上海药物研究所.上海(200031)
  • 发布日期:2002-04-15

The Mechanisms of Thermal Decomposition of 5-Nitro-1- hydrogentetrazole: A Density Function Theory Study

Wang Jing;Gu Jiande;Tian Anmin   

  1. Department of Chemistry, Sichuan University, Chengdu(610064);Shanghai Institute of Materia Medica, Shanghai Institute for Biological Sciences, Chinese Academy of Sciences.Shanghai(200031)
  • Published:2002-04-15

The mechanisms dealing with the thermal decomposition of 5-nitro-1- hydrogen-tetrazole are studied by density function theory. The geometries of the reactants, transition states, intermediates and products are optimized at the B3LYP/6-31(d) level. The corresponding vibrational frequencies are calculated to take account of the zero- point vibrational energy (ZPE) and to identify the transition structures. The single point calculations are obtained at the CCSD(T) /6-31G(d,p) level. Three possible reaction channels are shown, including direct ring rupture channels and proton transfer channel. The one of N(1)-N(2) bond-breaking ring rupture channel agrees with the result reported before. The one dealing with proton transfer shows a new feature of the titled compound's thermal decomposition. The other one of N(4)-C(5) bond-breaking ring rupture has the highest activation barrier of all the three channels and therefore it occurs less often than the former two.

Key words: NITRO COMPOUNDS, TETRAZOLE, THERMAL DECOMPOSITION, TRANSITION STATE THEORY, CONFIGURATION

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