3,4-Dinitro-1<i>H</i>-pyrazole benzene 0.25-solvate

Li, Yongxiang; Du, Shan; Wang, Jianlong

doi:10.1107/s1600536811015996

Cited by 2 publications

(1 citation statement)

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“…Recently, our group has been devoted to investigations on the synthesis and properties of 3,4-dinitropyrazole (DNP) [34], which is reported as a melt-cast explosive for replacing TNT [35]. To find out the way of reducing the sensitivity of DNP, in this paper, we will investigate theoretically the correlation of the sensitivity with the molecule-cation interaction between the nitro group of DNP and H + , Li + , Na + , Be 2+ or Mg 2+ .…”

Section: Introductionmentioning

confidence: 99%

A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+

Wang

Chen

et al. 2011

J Mol Model

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The explosive sensitivity upon the formation of molecule-cation interaction between the nitro group of 3,4-dinitropyrazole (DNP) and H(+), Li(+), Na(+), Be(2+) or Mg(2+) has been investigated using the B3LYP and MP2(full) methods with the 6-311++G** and 6-311++G(2df,2p) basis sets. The bond dissociation energy (BDE) of the C3-N7 trigger bond has also been discussed for the DNP monomer and the corresponding complex. The interaction between the oxygen atom of nitro group and H(+) in DNP…H(+) is partly covalent in nature. The molecule-cation interaction and bond dissociation energy of the C3-N7 trigger bond follow the order of DNP…Be(2+) > DNP…Mg(2+) > DNP…Li(+) > DNP…Na(+). Except for DNP…H(+), the increment of the trigger bond dissociation energy in comparison with the DNP monomer correlates well with the molecule-cation interaction energy, natural charge of the nitro group, electron density ρ(BCP(C3-N7)), delocalization energy E(2) and NBO charge transfer. The analyses of atoms in molecules (AIM), natural bond orbital (NBO) and electron density shifts have shown that the electron density of the nitro group shifts toward the C3-N7 trigger bond upon the formation of the molecule-cation interaction. Thus, the trigger bond is strengthened and the sensitivity of DNP is reduced.

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Section: Introductionmentioning

confidence: 99%