Theoretical Study onThermal Hazardous Properties of C18H10011 and C18H18O7 Organic Peroxides
The thermal decomposition of organic peroxides are widely used as coagulant for organic compounds, however, its thermal hazardous characteristics have already caused serious accidents in chemical industries, which limited its application in much more strict conditions. Organic peroxides of C18H10O11 and C18H18O7 are two new candidates fitted for industrial explosive. However, as we best known there is little reports available on the geometry structure in the past decades. In this work, by means of quantum chemistry calculation, the relation of safety with molecular structure of C18H10O11 and C18H18O7 are discussed. The molecules with more activity O and the activity part more dispersedly exhibit higher stable, and the configuration has good safety. All the energy of molecule b is higher than that of molecule a. The stability of different configurations are 6a>7a>Sa>9a>5a>1a>4a>3a=2a and 1b>7b>5b>6b>4b>2b>3b>8b, respectively, suggesting the structures of 6a,3a,2a, 1b,8b exhibit high safety.
organic peroxides molecular structure density functional theories safety
GUO Hong XU Min QIAN Xinming
Department of Chemistry and Biology,Qujmg Normal University,Qujing 655000,Yunnan,China;School of Mat School of Materials Science and Engineering,University of Science and Technology Beijing,Beijing 100 State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100
国际会议
The 2008 International Symposium on Safety Science and Technology(2008年安全科学技术国际会议)
北京
英文
995-998
2008-09-24（万方平台首次上网日期，不代表论文的发表时间）