The influence of ring strain and conjugation on the reaction energies of the NO2 fission of nitramines: A DFT study

Qinghua Zhao; Shaowen Zhang; Qian Shu Li

doi:10.1016/j.cplett.2005.03.059

The influence of ring strain and conjugation on the reaction energies of the NO₂ fission of nitramines: A DFT study

Qinghua Zhao, Shaowen Zhang^*, Qian Shu Li

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

We present a theoretical study of the influence of ring strain and conjugation on the reaction energies of NO₂ fission from the carbon atom of cyclic nitramines with gem-dinitroalkyl groups. It is found that the relative strain energy between the reactant and product of a reaction largely affects its reaction energy. The influence of conjugation on the reaction energies seems constant for TNAZ, DNNC and PNTZ, which is about 15 kcal mol ^-1. Understanding of these effects may help us to design new high-energy density and high-thermal stability explosives.

Original language	English
Pages (from-to)	105-109
Number of pages	5
Journal	Chemical Physics Letters
Volume	407
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.03.059
Publication status	Published - 17 May 2005

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10.1016/j.cplett.2005.03.059

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abstract = "We present a theoretical study of the influence of ring strain and conjugation on the reaction energies of NO2 fission from the carbon atom of cyclic nitramines with gem-dinitroalkyl groups. It is found that the relative strain energy between the reactant and product of a reaction largely affects its reaction energy. The influence of conjugation on the reaction energies seems constant for TNAZ, DNNC and PNTZ, which is about 15 kcal mol -1. Understanding of these effects may help us to design new high-energy density and high-thermal stability explosives.",

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AU - Zhang, Shaowen

AU - Li, Qian Shu

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AB - We present a theoretical study of the influence of ring strain and conjugation on the reaction energies of NO2 fission from the carbon atom of cyclic nitramines with gem-dinitroalkyl groups. It is found that the relative strain energy between the reactant and product of a reaction largely affects its reaction energy. The influence of conjugation on the reaction energies seems constant for TNAZ, DNNC and PNTZ, which is about 15 kcal mol -1. Understanding of these effects may help us to design new high-energy density and high-thermal stability explosives.

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The influence of ring strain and conjugation on the reaction energies of the NO₂ fission of nitramines: A DFT study

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