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


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UHF AM1 Study on the Mechanism of Thermolysis into Radicals for Molecules Containing NO 2 Groups (Ⅰ)——Nitromethane
FanJianfen XiaoHeming
School of Chemical Engineering,NUST,Nanjing 210094) LiYonghong HongSanguo
nit romethame thermo lysis f ree radicals AM1 method
This is the first publicat ion o f the studies on the mechanism of thermolysis into radical s for compounds containing NO2 groups using unr est ricted Hat ree-Fock ( U HF) SCF MO method. Applying AM1 method to the react ion CH3NO2 →CH3 + NO 2, w e hav e obtained it s po tent ial energy curve, t ransit ion state and act ivat io n ener gy . T he calculated act ivat io n energ y is equal to 119. 53 kJ→mol - 1 by correct ion of zero point ener gy . It is impossible to o btain the t ransit io n state and act ivat ion energ y by means o f prev io us RHF calculat ion for the r adical react io n.


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Last Update: 2013-03-29