Stabilization of an intramolecular hydrogen-bond block in an s-triazine insensitive high-energy material

2019 ◽  
Vol 43 (27) ◽  
pp. 10675-10679 ◽  
Author(s):  
Jie Li ◽  
Shucun Wang ◽  
Longyu Liao ◽  
Qing Ma ◽  
Zhenqi Zhang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
High Energy ◽  
Energy Materials ◽  
Face To Face ◽  
High Energy Materials ◽  
Energy Material ◽  
High Energy Material ◽  
Intramolecular Hydrogen

A unique intramolecular hydrogen-bond block was stabilized in s-triazine insensitive high-energy materials with face-to-face stacking.

Synthesis of nitrate ester and nitramine derivatives of polyfluoro alkyl compounds for high energy materials

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7712-7716 ◽  
Author(s):  
Dharavath Srinivas ◽  
Vikas D. Ghule
Keyword(s):  
High Energy ◽  
Energy Materials ◽  
High Energy Materials ◽  
Nitrate Ester ◽  
Energy Material ◽  
High Energy Material ◽  
Derivatives Of

Five new poly-fluorine containing molecules were synthesized from economical and commercially available materials for high energy material applications by straightforward routes.

EFFECT OF BORON ON THE COMBUSTION CHARACTERISTICS OF METALLIZED HIGH-ENERGY MATERIALS

2020 ◽  
Author(s):  
A. Korotkikh ◽  
◽  
I. Sorokin ◽  
◽  
Keyword(s):  
Specific Impulse ◽  
Equilibrium Composition ◽  
Combustion Products ◽  
High Energy ◽  
Combustion Characteristics ◽  
Solid Propellants ◽  
Energy Materials ◽  
High Energy Materials ◽  
Condensed Combustion Products ◽  
Active Fuel Binder

The paper presents the results of thermodynamic calculations of the effect of pure boron additives on combustion characteristics of high-energy materials (HEM) based on ammonium perchlorate, ammonium nitrate, active fuel-binder, and powders of aluminum Al, titanium Ti, magnesium Mg, and boron B. The combustion parameters and the equilibrium composition of condensed combustion products (CCPs) of HEM model compositions were obtained with thermodynamic calculation program “Terra.” The compositions of solid propellants with different ratios of metals (Al/B, Ti/B, Mg/B, and Al/Mg/B) were considered. The combustion temperature Tad in a combustion chamber, the vacuum specific impulse J at the nozzle exit, and the mass fraction ma of the CCPs for HEMs were determined.

THERMAL BEHAVIOR AND IGNITION OF HIGH-ENERGY MATERIALS CONTAINING B, ALB2, AND TIB2

2020 ◽  
Author(s):  
A. G. Korotkikh ◽  
◽  
V. A. Arkhipov ◽  
I. V. Sorokin ◽  
E. A. Selikhova ◽  
...  
Keyword(s):  
Heat Flux ◽  
Thermal Behavior ◽  
Flux Density ◽  
Ignition Delay ◽  
Delay Time ◽  
Heat Flux Density ◽  
Ignition Delay Time ◽  
High Energy ◽  
Energy Materials ◽  
High Energy Materials

The paper presents the results of ignition and thermal behavior for samples of high-energy materials (HEM) based on ammonium perchlorate (AP) and ammonium nitrate (AN), active binder and powders of Al, B, AlB2, and TiB2. A CO2 laser with a heat flux density range of 90-200 W/cm2 was used for studies of ignition. The activation energy and characteristics of ignition for the HEM samples were determined. Also, the ignition delay time and the surface temperature of the reaction layer during the heating and ignition for the HEM samples were determined. It was found that the complete replacement of micron-sized aluminum powder by amorphous boron in a HEM sample leads to a considerable decrease in the ignition delay time by a factor of 2.2-2.8 at the same heat flux density due to high chemical activity and the difference in the oxidation mechanisms of boron particles. The use of aluminum diboride in a HEM sample allows one to reduce the ignition delay time of a HEM sample by a factor of 1.7-2.2. The quasi-stationary ignition temperature is the same for the AlB2-based and AlB12-based HEM samples.

Effect of the intramolecular hydrogen bond in the active metabolite analogs of leflunomide for blocking the Plasmodium falciparum dihydroorotate dehydrogenase enzyme: QTAIM, NBO, and docking study

2020 ◽  
Vol 16 ◽  
Author(s):  
Reihaneh Heidarian ◽  
Mansoureh Zahedi-Tabrizi
Keyword(s):  
Hydrogen Bond ◽  
Plasmodium Falciparum ◽  
Molecular Orbital ◽  
Intramolecular Hydrogen Bond ◽  
Active Metabolite ◽  
Chemical Hardness ◽  
Dihydroorotate Dehydrogenase ◽  
Molecular Orbital Analysis ◽  
Intramolecular Hydrogen ◽  
Orbital Analysis

: Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme. In this investigation, the strength of intramolecular hydrogen bond (IHB) in five analogs of TFM (ATFM) has been analyzed employing density functional theory (DFT) using B3LYP/6-311++G (d, p) level and molecular orbital analysis in the gas phase and water solution. A detailed electronic structure study has been performed using the quantum theory of atoms in molecules (QTAIM) and the hydrogen bond energies (EHB) of stable conformer obtained in the range of 76-97 kJ/mol, as a medium hydrogen bond. The effect of substitution on the IHB nature has been studied by natural bond orbital analysis (NBO). 1H NMR calculations show an upward trend in the proton chemical shift of the enolic proton in the chelated ring (14.5 to 15.7ppm) by increasing the IHB strength. All the calculations confirmed the strongest IHB in 5-F-ATFM and the weakest IHB in 2-F-ATFM. Molecular orbital analysis, including the HOMO-LUMO gap and chemical hardness, was performed to compare the reactivity of inhibitors. Finally, molecular docking analysis was carried out to identify the potency of inhibition of these compounds against PfDHODH enzyme.

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