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Abstract
The present study considers a series of diazodinitrophenol isomers within the constraints of density functional theory at the level of B3LYP/311++G(d,p). One of the isomers in the series is known as DDNP which is a primary explosive material. Presently various dinitro substituted benzoxadiazol (bicyclic) and 2-diazo-1-oxide (azide) isomers analogous to DDNP have been focus of investigation. In all the cases the azide isomers have been found to be more stable electronically than the bicyclic counterparts. Various properties of them including quantum chemical ones are harvested, compared and discussed. Also NICS(0) values are obtained for the ring(s) and the local aromaticity values are discussed.
Highlights
Diazodinitrophenol (DDNP) was first prepared by Griess in 1858 [1,2]
The present study considers a series of diazodinitrophenol isomers within the constraints of density functional theory at the level of B3LYP/311++G(d,p)
The initial geometry optimizations of all the structures leading to energy minima were achieved by using MM2 method followed by semi-empirical PM3 self-consistent fields molecular orbital (SCF MO) method [12,13] at the restricted level [14,15]
Summary
Diazodinitrophenol (DDNP) (for a long time it was assumed to be 4,6dinitrobenzene-2-diazo-1-oxide) was first prepared by Griess in 1858 [1,2]. It is obtained by the diazotization of picramic asit (2-amino-4,6-dinitrophenol) by means of NaNO2/HCl or oxidation of picramic acid with chromic acid [3]. It is less sensitive to impact than mercury fulminate, lead azide, or lead styphnate [6], more stable and brisant than mercury fulminate. It is used in blasting caps, loading fuse detonators and priming compositions for military use. It was first found application as in initiating as non-toxic types of primer [7]
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