查看更多>>摘要：The key role played by reaction intermediates in thermal decomposition of nitromethane (CH3NO2) was investigated. The potential energy surfaces of single molecule based on the (U)M06-2X/def2TZVP//CCSD(T)/ def2TZVP level of Density Functional Theory showed that with the increase of temperature, the C-N bond in CH3NO2 is easier to break than the monomolecular isomerization of nitromethane. The intermediates of thermal decomposition of nitromethane have autocatalysis. The stable small molecules observed at the initial explosion stage of CH3NO2 in previous experiments are the products of the intermediates involved autocatalytic reaction. According to the calculated potential energy surface, the thermal decomposition mechanism of nitromethane was accurately described.
NSTL
Elsevier