The IRC Method in Chemical Reactions (Ⅷ)--Reaction Ergodography for the Pyrolysis of Methyl Azide

Abstract

Abstract: The ab initio calculations were performed on the reaction ergodography for the pyrolysis of methyl azide by the Intrinsic Reaction Coordinate (IRC) method. The potential energy hypersurface and transition state structure were determined at RHF/4-31G level. The IRC analysis indicates that the pyrolysis of methyl azide occured through a 1,2-H shift coupled to N₂elimination, but the N₂elim-ination is prior to the 1,2-H shift. That is to say, such a reaction process is concerted but nonsyn-chronous. This mechanism can well explain the temperature-dependence of pyrolysis of alkyl azides (H₃C)₂H_3-nC-N₃(n=0-2) determined by PEspectra.

Key words: IRC, ab initio, Pyrolysis mechanism, Methyl azide

TrendMD:

Chen Bin, Zhao Cheng-da, Fu Qiang, Li Ying-wei . The IRC Method in Chemical Reactions (Ⅷ)--Reaction Ergodography for the Pyrolysis of Methyl Azide[J]. Chem. J. Chinese Universities, 1991, 12(2): 219.

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The IRC Method in Chemical Reactions (Ⅷ)--Reaction Ergodography for the Pyrolysis of Methyl Azide

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