Theoretical studies on polynitro-1,3-bishomopentaprismanes as potential high energy density compounds

Qiu, Limei; Gong, Xuedong; Zheng, Jian; Xiao, Heming

doi:10.1016/j.jhazmat.2008.11.099

Cited by 42 publications

(13 citation statements)

References 42 publications

(82 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[1][2][3] Polynitro-1,3-bishomopentaprismanes (PNBPPs), which are formed by substituting part of the H atoms in BPP with nitro groups (see Figure 1b for the structure), have received considerable attention for their potentials as high energy density compounds (HEDC). 4,5 Our theoretical studies 6 have proved that PNBPP compounds have excellent explosive performances, and some of them meet the criteria of HEDC.…”

Section: Introductionmentioning

confidence: 94%

“…However, at the higher temperature, the vibrational movement is intensified, which therefore makes more contributions to the thermodynamic properties, resulting in the increase in the thermodynamic functions. Taking 2,5,6,9,11 23 ,12 25 -PNBPP as an example, the relationships between the thermodynamic functions and the temperature in the range 200-800 K can be expressed as in Figure 3a. It is obvious that, when the temperature goes up, the increments decrease for both (See Figure 1a for the atomic numbering).…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Studies on the Infrared Vibrational Spectra, Thermodynamic Properties and Nuclear Magnetic Resonance Spectra for Polynitro‐1,3‐bishomopentaprismanes

et al. 2009

Self Cite

View full text Add to dashboard Cite

Based on the optimized molecular geometries at the DFT-B3LYP/6-31G* level, IR spectra, thermodynamic functions, as well as 13 PNBPP were assigned. The relationships of the thermodynamic functions with temperature and the number of nitro groups were discussed, and it was found that the latter showed a good group additivity rule. These calculated data and discussions would be helpful for the further study of PNBPP.

show abstract

Section: Introductionmentioning

confidence: 94%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Theoretical Studies on the Infrared Vibrational Spectra, Thermodynamic Properties and Nuclear Magnetic Resonance Spectra for Polynitro‐1,3‐bishomopentaprismanes

et al. 2009

Self Cite

View full text Add to dashboard Cite

show abstract

“…[48] and [49] Struct Chem (2012) 23:479-486 483 the same kind of bonds were selected based on the population analyses. Since the consideration of ZPE correction only changes the BDE value and does not affect the identification of mechanism [30,50], Table 2 only lists the BDE without ZPE correction for the possible trigger bonds. It can be found from Table 2 that, for the molecules with the N-NO 2 bonds, the BDE values of the N-NO 2 bonds are much smaller than other bonds, which implies that they are more possible to break.…”

Section: Pyrolysis Mechanism and Stabilitymentioning

confidence: 99%

Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring

Liu

Wang

et al. 2011

Struct Chem

Self Cite

View full text Add to dashboard Cite

Density function theory has been employed to study a series of compounds containing pyridine ring at the B3LYP/6-31G* level. Detonation performance was evaluated by using the Kamlet-Jacobs equations based on the calculated densities and heats of formation. Some compounds have high densities (ca. 1.9 g cm -3 ) and good performance (detonation velocities over 9 km s -1 , detonation pressures about 39 GPa) and may be the potential candidates of high energy density materials. The thermal stability and the pyrolysis mechanism of the title compounds were investigated by the bond dissociation energies and the impact sensitivity predicted. Solvent effect has been investigated and it makes the title compounds more stable in solutions.

show abstract

“…The search for new and thermally stable insensitive explosives has long been a primary goal in the field of energetic materials chemistry in order to avoid the catastrophic explosions in use and meet the requirements of military applications [1][2][3][4]. Therefore, recently much attention has been paid to investigate the relationship between the sensitivity and structure of the energetic compounds [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21].…”

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

View full text Add to dashboard Cite

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.

show abstract

Theoretical studies on polynitro-1,3-bishomopentaprismanes as potential high energy density compounds

Cited by 42 publications

References 42 publications

Theoretical Studies on the Infrared Vibrational Spectra, Thermodynamic Properties and Nuclear Magnetic Resonance Spectra for Polynitro‐1,3‐bishomopentaprismanes

Theoretical Studies on the Infrared Vibrational Spectra, Thermodynamic Properties and Nuclear Magnetic Resonance Spectra for Polynitro‐1,3‐bishomopentaprismanes

Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring

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+

Contact Info

Product

Resources

About