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Quantum chemical studies on the structures, properties and decomposition of the azido derivatives of trinitrobenzenes
Author(s) -
XueDong Gong,
HeMing Xiao,
HaiShan Dong
Publication year - 1998
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19980160404
Subject(s) - chemistry , quantum chemical , decomposition , bond cleavage , computational chemistry , chemical stability , chemical decomposition , quantum chemistry , organic chemistry , molecule , supramolecular chemistry , catalysis
The geometries, heats of formation and electronic structures of 15 azido‐derivatives of 1,2,3‐TNB (I), 1,2,4‐TNB (II) and 1,3,5‐TNB (III) have been studied using quantum chemical AM1 method at HF level. The effect of azido substitution on the structures and properties of TNBs has been discussed and the relative stability of the title compounds has been established. The processes of the decomposition of the title compounds by breaking C‐NO 2 , C‐N 3 and CN‐N 2 bonds are investigated at UHF‐AM1 level. It is shown that the decomposition of the title compounds may be initiated by the cleavage of both C‐NO 2 and N‐N 2 bonds.