The crystal structure of the δ-form of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (δ-HMX)

Cobbledick, R. E.; Small, R. W. H.

doi:10.1107/s056774087400611x

Cited by 186 publications

(113 citation statements)

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“…19 Their structures are from CCDC database. Single molecule model and cluster model for β-HMX with labels at nitrogen atoms are shown in Figure 1.…”

Section: Computational Detailsmentioning

confidence: 99%

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

Shi

Qin

et al. 2010

Chin. J. Chem.

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Density functional theory investigation of 14 N nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (η) of β-HMX, single molecule model is found to be worse than cluster model. The calculated results are more sensitive to the proper model than to the basis set. The calculation for β-HMX using cluster model at B3LYP/6-311＋＋G(d,p) level gives better agreement with experiment. This approach was subsequently applied to α, γ, and δ-HMXs. The difference of simulated 14 N NQR frequency was found. The NQR spectrum is useful for the study of explosive or propellant on their detection, phase transition, and aging process.

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“…19 Their structures are from CCDC database. Single molecule model and cluster model for β-HMX with labels at nitrogen atoms are shown in Figure 1.…”

Section: Computational Detailsmentioning

confidence: 99%

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

Shi

Qin

et al. 2010

Chin. J. Chem.

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“…Pure HMX is rich in polymorphs with four known at present (McCrone, 1950). Crystal-structure determinations are available for ct-HMX (Cady, Larson & Cromer, 1963), fl-HMX (Choi & Boutin, 1970;Eiland & Pepinsky, 1955) and 3-HMX (Cobbledick & Small, 1974). Differences in the molecular ring conformation exist in addition to the lattice modifications.…”

Section: Introductionmentioning

confidence: 99%

The structure of the complex between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and N,N-dimethylformamide (DMF), C4H8N8O8.C3H7NO. A second polymorph

Haller¹,

Rheingold²,

Brill³

1983

Acta Crystallogr C

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“…The crystal density can be calculated by electrostatic potential on the molecular surfaces: (6) In Eq. (6), M is the molecular mass in g/molecule, V(0.001) is the volume of the isolated gas phase molecule, in cm 3 /molecule.…”

Section: Resultsmentioning

confidence: 99%

“…[4][5][6] In order to study the effect of cyclic size and number of nitro group on energetic properties for nitramines, many four-, five-, six-, seven-, and eight-membered N-nitrated azacyclanes were synthesized. For example, RDX (hexahydro-1,3,5-trinitro-1,3,5-trizine) and HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane) were synthesized 7 and their detonation performances were obtained.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation on the Structure, Detonation Performance and Pyrolysis Mechanism of 4,6,8-Trinitro-4,5,7,8-tetrahydro -6H-furazano[3,4-f]-1,3,5-triazepine

Li¹,

Zhang²,

Zhang³

2014

Bulletin of the Korean Chemical Society

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Based on the full optimized molecular geometric structures at B3LYP/cc-pvtz method, a new designed compound, 4,6,8-trinitro-4,5,7,8-tetrahydro-6H-furazano[3,4-f ]-1,3,5-triazepine was investigated in order to look for high energy density compounds (HEDCs). The analysis of the molecular structure indicates that the seven-membered ring adopts chair conformation and there exist intramolecular hydrogen bond interactions. IR spectrum and heat of formation (HOF) were predicted. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that N 1 -N 6 bond is the trigger bond. The crystal structure obtained by molecular mechanics belongs to Pna2 1 space group, with lattice parameters Z = 4, a = 15.3023 Å, b = 5.7882 Å, c = 11.0471 Å, ρ = 2.06 g cm . In addition, the analysis of frontier molecular orbital shows the title compound has good stability and high chemical hardness.

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The crystal structure of the δ-form of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (δ-HMX)

Cited by 186 publications

References 1 publication

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

The structure of the complex between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and N,N-dimethylformamide (DMF), C4H8N8O8.C3H7NO. A second polymorph

Theoretical Investigation on the Structure, Detonation Performance and Pyrolysis Mechanism of 4,6,8-Trinitro-4,5,7,8-tetrahydro -6H-furazano[3,4-f]-1,3,5-triazepine

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The crystal structure of the δ-form of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (δ-HMX)

Cited by 186 publications

References 1 publication

DFT Investigation of Nuclear 14N Quadrupole Coupling Constants for Four HMX Polymorphs

DFT Investigation of Nuclear 14N Quadrupole Coupling Constants for Four HMX Polymorphs

The structure of the complex between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and N,N-dimethylformamide (DMF), C4H8N8O8.C3H7NO. A second polymorph

Theoretical Investigation on the Structure, Detonation Performance and Pyrolysis Mechanism of 4,6,8-Trinitro-4,5,7,8-tetrahydro -6H-furazano[3,4-f]-1,3,5-triazepine

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DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs

DFT Investigation of Nuclear ¹⁴N Quadrupole Coupling Constants for Four HMX Polymorphs