Molecular-Shape-Dominated Crystal Packing Features of Energetic Materials

2021 ◽  
Vol 21 (3) ◽  
pp. 1540-1547
Author(s):  
Yingzhe Liu ◽  
Yilin Cao ◽  
Weipeng Lai ◽  
Tao Yu ◽  
Yiding Ma ◽  
...  
Keyword(s):  
Energetic Materials ◽  
Crystal Packing ◽  
Molecular Shape

Energetic materials: α-NTO crystallizes as a four-component triclinic twin

2005 ◽  
Vol 61 (5) ◽  
pp. 577-584 ◽  
Author(s):  
Nadezhda Bolotina ◽  
Kristin Kirschbaum ◽  
A. Alan Pinkerton
Keyword(s):  
Energetic Materials ◽  
Crystal Packing ◽  
Energetic Material ◽  
Data Sets ◽  
Flat Chain ◽  
Planar Molecules ◽  
Triclinic Unit Cell ◽  
Symmetry Space ◽  
Symmetry Space Group ◽  
Additional Hydrogen

The prevalent polymorph of the energetic material 5-nitro-2,4-dihydro-1,2,4,-triazol-3-one, α-NTO, crystallizes as a four-component twin with triclinic symmetry (space group P\bar 1). All crystals under investigation were fourlings, i.e. they contained each of the four possible twin components. Complete data sets were collected for two crystals, one with a predominant amount of one individual component (55%) and one with approximately equal volumes of each component. In both cases the fourling components are related by the twofold axes inherent in the holohedral symmetry of a pseudo-orthorhombic superlattice with a o = a t , b o = b t and c o = a t + b t + 2c t . The triclinic unit cell contains four crystallographically independent planar molecules in the asymmetric unit, each of which forms a hydrogen-bonded flat chain parallel to a t . Pairs of chains are combined into planar ribbons by additional hydrogen bonds. Thus, two independent ribbons extend parallel to a t , creating a dihedral angle of ∼ 70°. The origin of the twinning is derived from consideration of the crystal packing and the hydrogen-bonding scheme.

scholarly journals Computational Study on Substituteds-Triazine Derivatives as Energetic Materials

2012 ◽  
Vol 9 (2) ◽  
pp. 583-592 ◽  
Author(s):  
Vikas D. Ghule ◽  
S. Radhakrishnan ◽  
Pandurang M. Jadhav ◽  
Surya P. Tewari
Keyword(s):  
Thermal Stability ◽  
Energetic Materials ◽  
Density Functional ◽  
Crystal Packing ◽  
Computational Study ◽  
Heats Of Formation ◽  
Dissociation Energies ◽  
The Density Functional Theory ◽  
Triazine Derivatives ◽  
Derivatives Of

s-Triazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores s-triazine derivatives in which different -NO2, -NH2and -N3substituted azoles are attached to the triazine ring via C-N linkage. The density functional theory is used to predict geometries, heats of formation and other energetic properties. Among the designed compounds, -N3derivatives show very high heats of formation. The densities for designed compounds were predicted by using the crystal packing calculations. Introduction of -NO2group improves density as compared to -NH2and -N3, their order of increasing density can be given as NO2>N3>NH2. Analysis of the bond dissociation energies for C-NO2, C-NH2and C-N3bonds indicates that substitutions of the -N3and -NH2group are favorable for enhancing the thermal stability ofs-triazine derivatives. The nitro and azido derivatives of triazine are found to be promising candidates for the synthetic studies.

Relationship between the crystal packing and impact sensitivity of energetic materials

CrystEngComm ◽  
2018 ◽  
Vol 20 (6) ◽  
pp. 837-848 ◽  
Author(s):  
Beibei Tian ◽  
Ying Xiong ◽  
Lizhen Chen ◽  
Chaoyang Zhang
Keyword(s):  
Crystal Engineering ◽  
Energetic Materials ◽  
Crystal Packing ◽  
Impact Sensitivity ◽  
Packing Structure ◽  
High Concern

The crystal packing structure–safety (usually represented by sensitivity) relationships of energetic materials (EMs) are requisite to set a basis for tailoring new ones with the desired safety by means of crystal engineering, because safety is one of the two most important properties of EMs for which there is always a high concern.

Molecular Shape and Crystal Packing: a Study of C12H12 Isomers, Real and Imaginary

2000 ◽  
Vol 83 (9) ◽  
pp. 2317-2335 ◽  
Author(s):  
Jack D. Dunitz ◽  
Giuseppe Filippini ◽  
Angelo Gavezzotti
Keyword(s):  
Crystal Packing ◽  
Molecular Shape

scholarly journals Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry

CrystEngComm ◽  
2018 ◽  
Vol 20 (30) ◽  
pp. 4213-4220
Author(s):  
Emily N. Pinter ◽  
Lee S. Cantrell ◽  
Graeme M. Day ◽  
Kraig A. Wheeler
Keyword(s):  
Crystal Packing ◽  
Molecular Shape ◽  
Molecular Assembly ◽  
Inversion Symmetry ◽  
Insight Into

Reinvestigating Pasteur's 1853 quasiracemates has led to unexpected departures from centrosymmetric crystal packing and new insight into the role of molecular shape to molecular assembly.

Halogen...halogen interactions in pressure-frozen ortho- and meta-dichlorobenzene isomers

2007 ◽  
Vol 63 (1) ◽  
pp. 124-131 ◽  
Author(s):  
Maciej Bujak ◽  
Kamil Dziubek ◽  
Andrzej Katrusiak
Keyword(s):  
Intermolecular Interactions ◽  
Room Temperature ◽  
Diamond Anvil Cell ◽  
Crystal Packing ◽  
Molecular Shape ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diamond Anvil ◽  
Steric Hindrances

Isomers 1,2-dichlorobenzene (o-DCB) and 1,3-dichlorobenzene (m-DCB) were high-pressure frozen in-situ in a Merrill–Bassett diamond–anvil cell and their structures determined at room temperature and at 0.18 (5) GPa for o-DCB, and 0.17 (5) GPa for m-DCB by single-crystal X-ray diffraction. The patterns of halogen...halogen intermolecular interactions in these structures can be considered to be the main cohesive forces responsible for the molecular arrangements in these crystals. The molecular packing of dichlorobenzene isomers, including three polymorphs of 1,4-dichlorobenzene (p-DCB), have been compared and relations between their molecular symmetry, packing arrangements, intermolecular interactions and melting points discussed. The topology of the crystal packing in dichlorobenzene isomers results from the interplay of the molecular shape, steric hindrances and intermolecular interactions. The non-planar arrangement of the dichlorobenzene molecules in the crystal structures can be justified by the distributions of the electrostatic potential on molecular surfaces, which determines electrostatic intermolecular interactions.

A DFT study of five-membered nitrogen-containing fused heterocycles for insensitive highly energetic materials

RSC Advances ◽  
2016 ◽  
Vol 6 (80) ◽  
pp. 77005-77012 ◽  
Author(s):  
Qun Zeng ◽  
Yanyang Qu ◽  
Jinshan Li ◽  
Hui Huang
Keyword(s):  
Hydrogen Bonds ◽  
Energetic Materials ◽  
Crystal Packing ◽  
Dft Study ◽  
Layered Crystal ◽  
Aromatic Rings ◽  
Fused Heterocycles ◽  
Suitable Combination ◽  
Highly Energetic Materials ◽  
New Compounds

A suitable combination of aromatic rings, hydrogen bonds and layered crystal packing can be applied to obtain new compounds with both power and safety aspects.

Substitution degree engineering the crystal packing and optoelectronic properties of benzofuranvinyl-substituted benzene-cored derivatives

2014 ◽  
Vol 2 (29) ◽  
pp. 5954-5962 ◽  
Author(s):  
Jin-Xing Qiu ◽  
Ye-Xin Li ◽  
Xiao-Feng Yang ◽  
Yong Nie ◽  
Zhen-Wei Zhang ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
Crystal Packing ◽  
Molecular Shape ◽  
Optoelectronic Properties ◽  
Substitution Degree

The molecular shape exerts remarkable effects on solubility, polymorphism, crystal packing and optoelectronic properties – searching for 3D organic semiconductors.

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