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Ab Initio Study on the Reactions of Methane-imide Azide

XIONG Bin, HONG San guo (Institute of Chemistry and Biology Science,Jiangxi Normal University,Nanchang 330027,China)  
Ab initio calculations at MP2/6 31G level have been applied to study the reactions of methane imide azide.The results obtained show that:(1)the reaction process forming tetrazole is less exothermic,ΔE 1(=E P1 -E Re )=-2.013 2 kJ·mol -1 ;and that one forming C(NH) 2 is more exothermic,ΔE 2(=E P2+N2 -E Re )=-308.201 3 kJ·mol -1 .(2)the activation energy Ea 1(=E TS -E [A] )of the reaction forming tetrazole is 88.878 6 kJ·mol -1 ,and the activation energy Ea 22 (=E TS22 -E I) of the rate determined step of the reaction process forming C(NH) 2 is 128.983 3 kJ·mol -1 .
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