Catalytic Role of Solvated Electron in the Spontaneous Degradation of Insensitive Munition Compounds : Computational Chemistry Investigation

2021 ◽  
Author(s):  
Manoj K. Shukla ◽  
Luidmyla K. Sviatenko ◽  
Sergly I. Okovytyy ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Energetic Materials ◽  
Radical Anion ◽  
Computational Study ◽  
Radical Anions ◽  
Solvated Electron ◽  
Anion Formation ◽  
Military Applications ◽  
Catalytic Role ◽  
Materials Used

The DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), and NQ (nitroguanidine) are important insensitive energetic materials used in military applications. They may find their way to the environment during manufacturing, transportation, storage, training, and disposal. A detailed investigation of possible mechanisms for self-degradation of radical-anions formed by addition of solvated electron to DNAN, NTO, and NQ species was performed by computational study using the PCM(Pauling)/M06-2X/6-311++G(d,p) approach. Obtained results suggest that only NQ radical-anion is able for self-degradation by elimination of nitrite anion. Formation of urea radical on the earlier stage of the NQ radical-anion degradation was also predicted.

Catalytic role of iron-superoxide dismutase in hydrogen abstraction by super oxide radical anion from ascorbic acid

RSC Advances ◽  
2016 ◽  
Vol 6 (89) ◽  
pp. 86650-86662 ◽  
Author(s):  
Manish K. Tiwari ◽  
Phool C. Mishra
Keyword(s):  
Ascorbic Acid ◽  
Superoxide Dismutase ◽  
Active Site ◽  
Radical Anion ◽  
Superoxide Radical ◽  
Hydrogen Abstraction ◽  
Iron Superoxide Dismutase ◽  
Superoxide Radical Anion ◽  
Catalytic Role

The catalytic role of iron-superoxide dismutase (Fe-SOD) in the working of ascorbic acid (AA) as a superoxide radical anion scavenger has been studied by employing a model developed recently for the active site of the enzyme.

Computational Study on the Catalytic Role of Pincer Ruthenium(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine

2011 ◽  
Vol 30 (19) ◽  
pp. 5233-5247 ◽  
Author(s):  
Haixia Li ◽  
Xiaotai Wang ◽  
Fang Huang ◽  
Guang Lu ◽  
Jinliang Jiang ◽  
...  
Keyword(s):  
Computational Study ◽  
Catalytic Role

Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation

2021 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Danuta Leszczynska ◽  
Sergiy I. Okovytyy ◽  
Manoj K. Shukla ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Solvated Electron ◽  
Catalytic Role

A selectivity study of reaction of the carbonate radical anion with methyl β-d-cellobioside and methyl β-d-glucoside in oxygenated aqueous solutions

Holzforschung ◽  
2006 ◽  
Vol 60 (2) ◽  
pp. 130-136 ◽  
Author(s):  
Magnus Carlsson ◽  
Johan Lind ◽  
Gábor Merényi
Keyword(s):  
Radical Anion ◽  
Hydrogen Abstraction ◽  
Radical Anions ◽  
Bleaching Agent ◽  
Hydrogen Atoms ◽  
Carbonate Radical ◽  
Abstraction Reaction ◽  
Carbonate Radical Anion ◽  
Hydrogen Abstraction Reaction

Abstract In the presence of oxygen, radiolytically generated carbonate radical anions, CO3 •–, were reacted with methyl β-D-cellobioside and methyl β-D-glucoside. From the ensuing product pattern, it was concluded that CO3 •– abstracts hydrogen atoms predominantly from glucosidic C1–H bonds. This high intramolecular selectivity was rationalised mainly in terms of a polar effect on the transition state of the hydrogen abstraction reaction. The present findings are in sharp contrast to the relative inertness of CO3 •– towards glucosidic C1–H bonds previously observed in cotton linters. The reasons for this discrepancy are discussed in light of a possible future role of CO3 •– as a bleaching agent for pulp.

Calculations used for assessment of rapid maxillary expansion

ORL ro ◽  
2016 ◽  
Vol 1 (1) ◽  
pp. 24-26
Author(s):  
Ruxandra Bartok ◽  
Bogdan Dimitriu Dimitriu ◽  
Constantin Vârlan ◽  
Radu Stanciu ◽  
Georgiana Moldoveanu ◽  
...  
Keyword(s):  
Tensile Strength ◽  
Elasticity Modulus ◽  
Rapid Maxillary Expansion ◽  
Laboratory Animals ◽  
Maxillary Expansion ◽  
Literature Reference ◽  
Bone Changes ◽  
Upper Jaw ◽  
Materials Used

Rapid maxillary expansion is defined as the release of medio-palatine suture using an orthopedic forces. The role of this procedure is to expand  the upper jaw in order to achieve the  broadening of the upper arch. This study was initiated to quantify the effects of disjunction and post- treatment bone changes, after an adequate contention which lasted for three weeks. This study  is  carried on laboratory animals (common breed rabbit) to determine tensile strength and the elasticity modulus of  biological materials  used in orthdodontics. The results of the study are consistent with those reported in the literature reference.  

Stability of radical anions derived from substituted 5-nitrofurans investigated by ESR spectroscopy

1985 ◽  
Vol 50 (7) ◽  
pp. 1594-1601 ◽  
Author(s):  
Jiří Klíma ◽  
Larisa Baumane ◽  
Janis Stradinš ◽  
Jiří Volke ◽  
Romualds Gavars
Keyword(s):  
Radical Anion ◽  
High Stability ◽  
Esr Spectroscopy ◽  
Reaction Path ◽  
Order Reaction ◽  
Second Order ◽  
Radical Anions ◽  
Second Order Reaction ◽  
Unpaired Electron Density ◽  
The Stability

It has been found that the decay in dimethylformamide and dimethylformamide-water mixtures of radical anions in five of the investigated 5-nitrofurans is governed by a second-order reaction. Only the decay of the radical anion generated from 5-nitro-2-furfural III may be described by an equation including parallel first- and second-order reactions; this behaviour is evidently caused by the relatively high stability of the corresponding dianion, this being an intermediate in the reaction path. The presence of a larger conjugated system in the substituent in position 2 results in a decrease of the unpaired electron density in the nitro group and, consequently, an increase in the stability of the corresponding radical anions.

scholarly journals Flammable gases produced by TiO2 nanoparticles under magnetic stirring in water

Friction ◽  
2021 ◽  
Author(s):  
Pengcheng Li ◽  
Chongyang Tang ◽  
Xiangheng Xiao ◽  
Yanmin Jia ◽  
Wanping Chen
Keyword(s):  
Tio2 Nanoparticles ◽  
Quartz Glass ◽  
Dye Degradation ◽  
Mechanical Energy ◽  
Chemical Energy ◽  
Magnetic Stirring ◽  
Catalytic Role ◽  
Nanostructured Semiconductors

AbstractThe friction between nanomaterials and Teflon magnetic stirring rods has recently drawn much attention for its role in dye degradation by magnetic stirring in dark. Presently the friction between TiO2 nanoparticles and magnetic stirring rods in water has been deliberately enhanced and explored. As much as 1.00 g TiO2 nanoparticles were dispersed in 50 mL water in 100 mL quartz glass reactor, which got gas-closed with about 50 mL air and a Teflon magnetic stirring rod in it. The suspension in the reactor was magnetically stirred in dark. Flammable gases of 22.00 ppm CO, 2.45 ppm CH4, and 0.75 ppm H2 were surprisingly observed after 50 h of magnetic stirring. For reference, only 1.78 ppm CO, 2.17 ppm CH4, and 0.33 ppm H2 were obtained after the same time of magnetic stirring without TiO2 nanoparticles. Four magnetic stirring rods were simultaneously employed to further enhance the stirring, and as much as 30.04 ppm CO, 2.61 ppm CH4, and 8.98 ppm H2 were produced after 50 h of magnetic stirring. A mechanism for the catalytic role of TiO2 nanoparticles in producing the flammable gases is established, in which mechanical energy is absorbed through friction by TiO2 nanoparticles and converted into chemical energy for the reduction of CO2 and H2O. This finding clearly demonstrates a great potential for nanostructured semiconductors to utilize mechanical energy through friction for the production of flammable gases.

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