Accurate Thermochemical Properties for Energetic Materials Applications. II. Heats of Formation of Imidazolium-, 1,2,4-Triazolium-, and Tetrazolium-Based Energetic Salts from Isodesmic and Lattice Energy Calculations†

2007 ◽  
Vol 111 (18) ◽  
pp. 4788-4800 ◽  
Author(s):  
Keith E. Gutowski ◽  
Robin D. Rogers ◽  
David A. Dixon
Keyword(s):  
Energetic Materials ◽  
Lattice Energy ◽  
Heats Of Formation ◽  
Thermochemical Properties ◽  
Energy Calculations ◽  
Energetic Salts

scholarly journals Crystal structures and Hirshfeld surface analyses of (E)-N′-benzylidene-2-oxo-2H-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (E)-2-oxo-N′-(3,4,5-trimethoxybenzylidene)-2H-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former. Corrigendum

2019 ◽  
Vol 75 (12) ◽  
pp. 1952-1952
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
James L. Wardell ◽  
Camila Capelini ◽  
José Daniel Figueroa Villar ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Intermolecular Interaction Energy ◽  
Acta Cryst ◽  
Energy Calculations

In the paper by Gomes et al. [Acta Cryst. (2019), E75, 1403–1410], there was an error and omission in the author and affiliation list.

Cyclic hexapeptoids with N-alkyl side chains: solid-state assembly and thermal behaviour

CrystEngComm ◽  
2020 ◽  
Vol 22 (38) ◽  
pp. 6371-6384 ◽  
Author(s):  
Giovanni Pierri ◽  
Rosaria Schettini ◽  
Jürgen Nuss ◽  
Robert E. Dinnebier ◽  
Francesco De Riccardis ◽  
...  
Keyword(s):  
Solid State ◽  
Thermal Behaviour ◽  
Lattice Energy ◽  
Side Chains ◽  
X Ray Diffraction ◽  
Energy Calculations ◽  
X Ray ◽  
Alkyl Side Chains

The solid state assembly of two cyclic hexapeptoids decorated respectively with five and six carbon N-alkyl side chains is analyzed by X-ray diffraction, intermolecular energies and lattice energy calculations.

A series of energetic cyclo-pentazolate salts: rapid synthesis, characterization, and promising performance

2019 ◽  
Vol 7 (20) ◽  
pp. 12468-12479 ◽  
Author(s):  
Yuangang Xu ◽  
Lili Tian ◽  
Dongxue Li ◽  
Pengcheng Wang ◽  
Ming Lu
Keyword(s):  
Rapid Method ◽  
Energetic Materials ◽  
Next Generation ◽  
Rapid Synthesis ◽  
Energetic Salts

A family of cyclo-pentazolate anion-based energetic salts was designed and synthesized by a rapid method, and these salts were evaluated as potential next generation energetic materials.

Synthesis and Characteristics of Energetic Materials Based on 1,2-Dinitroguanidine

2014 ◽  
Vol 67 (7) ◽  
pp. 1037 ◽  
Author(s):  
Bingcheng Hu ◽  
Xinghui Jin ◽  
Huanqing Jia ◽  
Zuliang Liu ◽  
Chunxu Lv
Keyword(s):  
Mass Spectrometry ◽  
Energetic Materials ◽  
Chemical Properties ◽  
Detonation Properties ◽  
Physical And Chemical Properties ◽  
Scanning Calorimetry ◽  
Energetic Salts ◽  
Thermal Kinetic Parameters ◽  
Physical And Chemical ◽  
And Chemical Properties

A series of energetic salts based on 1,2-dinitroguanidine were successfully synthesised and fully characterised using 1H NMR, 13C NMR, and IR spectroscopy, mass spectrometry, elemental analysis, and differential scanning calorimetry. The results show that all the salts possess higher detonation properties (detonation pressures and velocities ranging from 24.8 to 30.3 GPa and 7665 to 8422 m s–1, respectively) than those of trinitrotolouene (TNT, 2,4,6-trinitromethylbenzene). The thermal stability and thermal kinetic parameters were also investigated to give a better understanding of the physical and chemical properties of these energetic salts.

Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing

2014 ◽  
Vol 70 (4) ◽  
pp. 681-696 ◽  
Author(s):  
Piyush Panini ◽  
K. N. Venugopala ◽  
Bharti Odhav ◽  
Deepak Chopra
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Crystal Packing ◽  
Lattice Energy ◽  
Biologically Active ◽  
Two Dimensional ◽  
Energy Calculations ◽  
X Ray ◽  
Fingerprint Plots

A new polymorph belonging to the tetrahydropyrimidinium class of compounds, namely 6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-2-(3-(trifluoromethylthio)phenylamino)-3,6-dihydropyrimidin-1-ium chloride, and a hydrate of 2-(3-bromophenylamino)-6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-3,6-dihydropyrimidin-1-ium chloride, have been isolated and characterized using single-crystal X-ray diffraction (XRD). A detailed comprehensive analysis of the crystal packing in terms of the associated intermolecular interactions and a quantification of their interaction energies have been performed for both forms of the two different organic salts (AandB) using X-ray crystallography and computational methods such as density functional theory (DFT) quantum mechanical calculations, PIXEL lattice-energy calculations (with decomposition of total lattice energy into the Coulombic, polarization, dispersion and repulsion contribution), the calculation of the Madelung constant (the EUGEN method), Hirshfeld and two-dimensional fingerprint plots. The presence of ionic [N—H]+...Cl−and [C—H]+...Cl−hydrogen bonds mainly stabilizes the crystal packing in both formsAandB, while in the case ofB·H2O [N—H]+...Owaterand Owater—H...Cl−hydrogen bonds along with [N—H]+...Cl−and [C—H]+...Cl−provide stability to the crystal packing. The lattice-energy calculations from both PIXEL and EUGEN methods revealed that in the case ofA, form (I) (monoclinic) is more stable whereas forBit is the anhydrous form that is more stable. The analysis of the `Madelung mode' of crystal packing of two forms ofAandBand its hydrates suggest that differences exist in the position of the charged ions/atoms in the organic solid state. TheR/E(distance–energy) plots for all the crystal structures show that the molecular pairs in their crystal packing are connected with either highly stabilizing (due to the presence of organicR+and Cl−) or highly destabilizing Coulombic contacts. The difference in crystal packing and associated intermolecular interactions between polymorphs (in the case ofA) or the hydrates (in the case ofB) have been clearly elucidated by the analysis of Hirshfeld surfaces and two-dimensional fingerprint plots. The relative contributions of the various interactions to the Hirshfeld surface for the cationic (dihydropyrimidinium) part and anionic (chloride ion) part for the two forms ofAandBand its hydrate were observed to be different.

Sign in / Sign up

Export Citation Format

Share Document