Semiempirical molecular orbital calculations at the level of AM1 type were performed on hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and certain RDX-embedded cyclophane derivatives. It has been found that through-space interaction between the RDX and phane moieties play an important role in the...
Coastal marine habitats become contaminated with the munitions constituent, Hexahydro-1,3,5-trinitro-1,3,5-trazine (RDX), via military training, weapon testing and leakage of unexploded ordnance. This study used 15N labeled RDX in simulated aquarium-scale coastal marine habitat containing seawat...
Here we report a label-free method for visual colorimetric detection of hexahydro-1,3,5-trinitro-1,3,5-triazine (HTT) explosive based on base-driven sunlight oxidation of silver nanoprisms (AgNPRs). Under natural sunlight illumination, the surface plasmon of AgNPRs is excited, which populates O2...
Molecular dynamics (MD) simulations are performed using the Smith and Bharadwaj (SB) molecular potential to study the response of α-RDX to hydrostatic compression up to 4 GPa between 300 K and 450 K. We observe a phase transformation to the high-pressure γ polymorph around 2.5 GPa for temperat...
Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is globally one of the most commonly used military explosives and environmental contaminant. 15N labeled RDX was added into a mesocosm containing 9 different coastal marine species in a time series experiment to quantify the uptake of RDX and assess ...
A theoretical study is shown for the structural, electronic, mechanical and surface properties of α-type hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the framework of near-first-principles density-functional theory. The calculated results indicate that α-RDX is an insulator material with a...
Alkaline hydrolysis mechanism of possible environmental contaminant RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) was investigated computationally at the PCM(Pauling)/M06-2X/6-311++G(d,p) level of theory. Results obtained show that the initial deprotonation of RDX by hydroxide leads to nitrite e...
The electrocatalytic oxidation of captopril (CAP) has been studied by N-(4-hydroxyphenyl)-3,5-dinitrobenzamide (N-HPDB) modified ZnO/CNT nanocomposite carbon paste electrode (N-HPDB/ZnO/CNTs/CPE). Cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS) and chronoamperometry were us...
This study describes the development, electrochemical characterization and utilization of novel modified N-(4-hydroxyphenyl)-3,5-dinitrobenzamide-FePt/CNTs carbon paste electrode for the electrocatalytic determination of glutathione (GSH) in the presence of piroxicam (PXM) for the first time. Th...
Colostomized chickens given oral doses of 3,5-dinitrobenzamide (nitromide) cleared nitromide predominantly through the urine (58% of dose) and feces (21% of dose). Rats cleared 52% of nitromide via urinary excretion and 44% via feces. Major urinary metabolites for both chickens and rats include:...
A new dopamine-derivative, i.e. N-(3,4-dihydroxyphenethyl)-3,5-dinitrobenzamide (N-DHPB), was synthesized and its application was investigated for the simultaneous determination of N-acetylcysteine (NAC) and acetaminophen (AC) using modified multiwall carbon nanotubes paste electrode. This modif...
Co-crystallization of 3,5-dinitrobenzamide and 3,5-dinitrobenzonitrile forms an additive assembly, in which simple addition of the hydrogen bonded networks that exist in the native crystal structures of the constituent compounds takes place. The additive nature is reflected in the unit cell dime...
Interactions of fluoride anions with 3,5-dinitrobenzamide ligands containing pendant leucine (1) and tryptophan (2) residues respectively, produced dramatic concentration-dependent switching of colour in solutions. 1H NMR spectroscopy revealed that the coordination of fluoride to 2 invoked parti...
Adducts of 3,5-dinitrobenzamide, 1, with dimethylsulfoxide (DMSO), water and aza donor molecules like 4,4′-bipyridyl, 3, 1,2-bis(4-pyridyl)ethene, 4 and 1,2-bis(4-pyridyl)ethane, 5 are reported. While DMSO adduct was obtained by crystallization of 1 from DMSO, all other adducts were obtained by...
We report herein the design, synthesis and antimycobacterial activity of 3,5-dinitrobenzamide derivatives containing fused ring moieties. Results reveal that many of the target compounds have considerable in vitro antitubercular activity. Especially, N-((2-(4-fluorophenyl)/N-((2-(3-fluorobenzyl)...
Effects of propyl gallate on metabolisms of respiration and energy of harvested ‘Fuyan’ longans and its relationship to pericarp browning were investigated. Compared to control longans, propyl gallate could reduce ascorbic acid oxidase (AAO) activity, lower cytochrome C oxidase (CCO) activity ...
Propyl gallate (PG) is an antioxidant widely used in food additives, cosmetics, adhesives, and lubricants. PG protects the oils in food products from reacting with hydrogen peroxide and oxygen free radicals, thus preventing spoilage. It is known to have both protective and cytotoxic effects on v...
In this study, propyl gallate (propyl 3,4,5-trihydroxybenzoate; PG) was introduced as a collector for scheelite. The adsorption mechanism on the scheelite surface was investigated by computational and experimental methods, including first principle calculations and Fourier transform infrared (FT...
An extracellular lipase partially purified from Bacillus thermoamylovorans BHK67 was effectively immobilized onto modified magnetic MgFe2O4 nanoparticles (NPs). NPs were prepared by the sol-gel auto-combustion method and characterized by Fourier transform infrared (FTIR) spectroscopy, X-ray diff...
The prototropic tautomerism in o-Hydroxy Schiff bases results in two forms called phenol-imine and keto-amine. The preference of a particular form by the compound changes in the solid and solvent media. The choice can also be regulated by a substituent with a different electron-donating or withd...
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