Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density molecules

2011 ◽  
Vol 111 (15) ◽  
pp. 4352-4362 ◽  
Author(s):  
P. Ravi ◽  
G.M. Gore ◽  
Surya P. Tewari ◽  
A. K. Sikder
Keyword(s):  
Energy Density ◽  
Quantum Chemical ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Chemical Studies ◽  
Quantum Chemical Studies

High-pressure new phase of AgN3

2021 ◽  
pp. 2150386
Author(s):  
Shifeng Niu ◽  
Ran Liu ◽  
Xuhan Shi ◽  
Zhen Yao ◽  
Bingbing Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Ambient Conditions ◽  
Structure Search ◽  
Enthalpy Difference ◽  
High Energy Density Material

The structural evolutionary behaviors of AgN3 have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the [Formula: see text] space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN3 phase will transfer to the I4/mcm-AgN3 phase at 4.7 GPa and then to the [Formula: see text]-AgN3 phase at 24 GPa. The [Formula: see text]-AgN3 structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp2 hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the [Formula: see text]-AgN3 phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties ([Formula: see text] Km/s; [Formula: see text] GPa) of the [Formula: see text]-AgN3 phase make it a potentially high energy density material.

scholarly journals Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate

2017 ◽  
Vol 114 (18) ◽  
pp. 4667-4672 ◽  
Author(s):  
Zhihong Zhang ◽  
Tristan J. Smart ◽  
Hwanho Choi ◽  
Florence Hardy ◽  
Christopher T. Lohans ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carboxylic Acid ◽  
Pseudomonas Syringae ◽  
Ethylene Production ◽  
Quantum Chemical ◽  
High Energy ◽  
Acid Oxidase ◽  
Biochemical Studies ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Ethylene is important in industry and biological signaling. In plants, ethylene is produced by oxidation of 1-aminocyclopropane-1-carboxylic acid, as catalyzed by 1-aminocyclopropane-1-carboxylic acid oxidase. Bacteria catalyze ethylene production, but via the four-electron oxidation of 2-oxoglutarate to give ethylene in an arginine-dependent reaction. Crystallographic and biochemical studies on the Pseudomonas syringae ethylene-forming enzyme reveal a branched mechanism. In one branch, an apparently typical 2-oxoglutarate oxygenase reaction to give succinate, carbon dioxide, and sometimes pyrroline-5-carboxylate occurs. Alternatively, Grob-type oxidative fragmentation of a 2-oxoglutarate–derived intermediate occurs to give ethylene and carbon dioxide. Crystallographic and quantum chemical studies reveal that fragmentation to give ethylene is promoted by binding of l-arginine in a nonoxidized conformation and of 2-oxoglutarate in an unprecedented high-energy conformation that favors ethylene, relative to succinate formation.

scholarly journals Triaminotrinitrobenzene Isomers - A DFT Treatment

2018 ◽  
pp. 1-18
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
High Energy Density Material

1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.

N-Fluoro functionalization of heterocyclic azoles: a new strategy towards insensitive high energy density materials

2018 ◽  
Vol 42 (19) ◽  
pp. 16244-16257 ◽  
Author(s):  
Teng Fei ◽  
Yao Du ◽  
Peng Chen ◽  
Chunlin He ◽  
Siping Pang
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Hydrogen Atoms ◽  
High Energy Density Materials ◽  
New Strategy

The finding of this study shows the introduction of a highly dense –F group instead of hydrogen atoms by N-functionalization, which is a very effective method for increasing the densities and detonation properties and decreasing the sensitivities of energetic molecules.

Quantum Chemical Studies of Hole Transfer in Liquid Hexane

2017 ◽  
Vol 137 (7) ◽  
pp. 435-441
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
Quantum Chemical ◽  
Hole Transfer ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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