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UHF AM1 Study on the Mechanism of Thermolysis into Radicals for Molecules Containing NO 2 Groups (Ⅱ) ——Methyl Nitrate(PDF)


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UHF AM1 Study on the Mechanism of Thermolysis into Radicals for Molecules Containing NO 2 Groups (Ⅱ) ——Methyl Nitrate
FanJianfen XiaoHeming LiYonghong ① HongSanguo ①
School of Chemical Engineering,NUST,Nanjing 210094)
nit ric-ester -compound ex plosiv es thermoly sis radicals AM1 method methy l nit rate
T his is the second publicat ion of the studies on the mechanism of thermolysis into radical s for compo unds containing NO2 g roups using unrest ricted Hart ree-Fock SCF MO method. AM1 method has been applied to the react io n CH3ONO2→CH3O + NO 2. The paper has obtained it s potent ial energy curve and tr ansit ion state. T he calculated act ivat ion energ y is equal to 81. 42 kJ→mol- 1 by corr ectio n of zero point energ y. It is impossible to obtain the t ransition state and act ivat io n ener gy by means of RHF calculat ion for a radical react ion.


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