Density functional-based prediction of the electronic, structural, and vibrational properties of the energetic molecule: octanitrocubane

Kortus, Jens; Pederson, Mark R.; Richardson, Steven L.

doi:10.1016/s0009-2614(00)00425-5

Cited by 38 publications

(20 citation statements)

References 24 publications

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“…In this study, it gives a density of 2.140 g·cm -3 , which is (1) and (2) a E 0 is the total energy, b Obtained at the G3 level from the formation reactions: 2 C(s)+3H 2 +O 2 + N 2 →CH 3 N(NO 2 )CH 3 , C(s)+ 3H 2 +N 2 →NH 2 CH 2 NH 2 CH 3 , C(s)+2.5H 2 +0. 5 smaller than that predicted from Compass force field (2.206 g·cm -3 ). The second one is the method proposed by Politer et al [60] to improve the results of the above method.…”

Section: Detonation Characteristicsmentioning

confidence: 54%

“…A novel high energy compound 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptcyclo [5.5.1.1 3,11 .1 5,9 ] pentadecane (NNNAHP) has been proposed and the crystal structure, band gap, density of state, infrared spectrum, thermodynamic property, detonation performance, and thermal stability have been predicted in the present work. The predicted HOF, crystal density, and detonation performance of NNNAHP are close to those of CL-20.…”

Section: Discussionmentioning

confidence: 99%

“…Some candidates of HEDMs with cage structures, e. g., hexanitrohexaazaisowurtzitane (CL-20), polynitroadamantanes, octanitrocubane, and 4-trinitroethyl-2, 6, 8, 10, 12-pentanitrohexaazaisowurtzitane (TNE-CL-20) have been developed and studied [1][2][3][4][5][6][7][8]. They possess characteristics of good explosives, such as high positive heat of formation (HOF), good thermal stability, high crystal density, and enhanced oxygen balance by nitro groups.…”

Section: Introductionmentioning

confidence: 99%

“…Enlightened by CL-20 and its substituted derivative TNE-CL-20, a new structure with a different symmetrical cage, 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptcyclo [5.5.1.1 3,11 .1 5,9 ] pentadecane (NNNAHP) has been designed ( Fig. 1).…”

Section: Introductionmentioning

confidence: 99%

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Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.13, 11. 15, 9] pentadecane

Zhang

Wang

et al. 2011

J Mol Model

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A new polynitro cage compound 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptcyclo [5.5.1.1(3,11).1(5,9)] pentadecane (NNNAHP) was designed in the present work. Its molecular structure was optimized at the B3LYP/6-31 G(d,p) level of density functional theory (DFT) and crystal structure was predicted using the Compass and Dreiding force fields and refined by DFT GGA-RPBE method. The obtained crystal structure of NNNAHP belongs to the P-1 space group and the lattice parameters are a = 9.99 Å, b = 10.78 Å, c = 9.99 Å, α = 90.01°, β = 120.01°, γ = 90.00°, and Z = 2, respectively. Based on the optimized crystal structure, the band gap, density of state, thermodynamic properties, infrared spectrum, strain energy, detonation characteristics, and thermal stability were predicted. Calculation results show that NNNAHP has detonation properties close to those of CL-20 and is a high energy density compound with moderate stability.

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Section: Detonation Characteristicsmentioning

confidence: 54%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.13, 11. 15, 9] pentadecane

Zhang

Wang

et al. 2011

J Mol Model

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“…The HOCO levels are degenerate. When small changes in charge state occur, some orbitals are stabilized and others are destabilized, which eliminates the degeneration of the HOCO levels and could lead to minor Jahn-Teller distortions [16,17]. A better understanding of the character of these bands can be obtained by projecting the charge density on the atomcentered orbitals.…”

Section: Resultsmentioning

confidence: 99%

Computational investigation on 2,6-diamino-3,5-dinitropyridine-1-oxide crystal

Zhou

et al. 2010

Struct Chem

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Density functional theory calculations were performed on crystalline 2,6-diamino-3,5-dinitropyridine-1-oxide (ANPyO). The conduct bands are generally quite flat, while the valence bands are uneven. The carbon, oxygen and amino nitrogen atoms make up the narrow lower energy levels. While the carbon, amino nitrogen and atoms in nitro group make up the higher energy levels. Change of electronic charges for the decrease of the cell edge a and c are almost the same, but different from the decrease of the cell edge b, indicating an anisotropic effect related to compressions. The C-Nitro and the N-O (N-oxide) bonds are the weakest, and tend to rupture upon external stimulation. The Mulliken population for the N-O (N-oxide) bond in crystal is much smaller than that in molecule, indicating that the molecular packing weakens this bond. Judged by the fact of N-O (N-oxide) bond being weaker than C-Nitro bond, ANPyO is sensitive to mechanic impact than 1,3,5-triamino-2,4,6-trinitrobenzene, which is in good agreement with experiment. The crystal lattice energy is predicted to be -166.03 kJ/mol, after being corrected for basis set superposition error.

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