scholarly journals Interaction of CL-20 and Zinc – A DFT Treatment

2019 ◽  
pp. 205-215
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Functional Groups ◽  
Density Functional ◽  
Positive Charge ◽  
Zinc Atom ◽  
Explosive Material ◽  
Functional Theory ◽  
Base Ring

CL-20 or HNIW is a novel, caged-type explosive material having six nitramine groups. In the present study, interaction of CL-20 with zinc atom has been investigated within the constraints of density functional theory at the level of B3LYP/6-31+G(d,p). Zinc, in chemistry is known as a good reducing metal for many functional groups, presently not only reduces one of the nitro groups but also causes cleavage of one of the nitramine bond (from the base ring) and the C-N bond of the cage. The zinc atom acquires some positive charge after all.

scholarly journals Destructive Effect of Zinc on TEX - A DFT Treatment

2019 ◽  
pp. 1-15
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Positive Charge ◽  
Chemical Properties ◽  
Energetic Particles ◽  
Zinc Atom ◽  
Destructive Effect ◽  
Functional Theory ◽  
Composite Systems

Various metal components like Al, B, Zr etc., as energetic particles are employed in thermobaric explosives. In composite systems compatibility of ingredients with each other is an important point to be considered. In the present study, effect of zinc on TEX, which is a caged explosive of nitramine type is investigated within the constraints of density functional theory at the levels of B3LYP/6-31+G(d), ωB97X-D/6-31G(d) and ωB97X-D/6-31+G(d). Various quantum chemical properties have been calculated for the TEX+Zn composite and compared with TEX. The zinc atom interacts with TEX molecule via destructive reduction of the explosive. The B3LYP/6-31+G(d) level of calculation predicts cleavage of one of the etheric bond of the cage as well as N-NO2 bond. Whereas, ωB97X-D/6-31G(d) and ωB97X-D/6-31+G(d) level of treatments show cleavage of only one of the N-NO2 bonds. In all the cases the zinc atom acquires some positive charge development.

scholarly journals Possible Mechanisms of Fullerene C60Antioxidant Action

2013 ◽  
Vol 2013 ◽  
pp. 1-4 ◽  
Author(s):  
V. A. Chistyakov ◽  
Yu. O. Smirnova ◽  
E. V. Prazdnova ◽  
A. V. Soldatov
Keyword(s):  
Reactive Oxygen Species ◽  
Density Functional Theory ◽  
Antioxidant Activity ◽  
Mitochondrial Respiration ◽  
Density Functional ◽  
Positive Charge ◽  
Ros Production ◽  
Oxygen Species ◽  
Functional Theory ◽  
Mild Uncoupling

Novel mechanism of antioxidant activity of buckminsterfullerene C60based on protons absorbing and mild uncoupling of mitochondrial respiration and phosphorylation was postulated. In the present study we confirm this hypothesis using computer modeling based on Density Functional Theory. Fullerene's geroprotective activity is sufficiently higher than those of the most powerful reactive oxygen species scavengers. We propose here that C60has an ability to acquire positive charge by absorbing inside several protons and this complex could penetrate into mitochondria. Such a process allows for mild uncoupling of respiration and phosphorylation. This, in turn, leads to the decrease in ROS production.

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

2005 ◽  
Vol 864 ◽  
Author(s):  
Scott A. Harrison ◽  
Thomas F. Edgar ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Charge State ◽  
First Principles ◽  
Density Functional ◽  
Positive Charge ◽  
Crystalline Silicon ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

scholarly journals Some Diazodinitrophenol Isomers - A DFT Treatment

2021 ◽  
pp. 137-154
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Explosive Material ◽  
Functional Theory ◽  
Local Aromaticity

The present study considers a series of diazodinitrophenol isomers within the constraints of density functional theory at the level of B3LYP/311++G(d,p). One of the isomers in the series is known as DDNP which is a primary explosive material. Presently various dinitro substituted benzoxadiazol (bicyclic) and 2-diazo-1-oxide (azide) isomers analogous to DDNP have been focus of investigation. In all the cases the azide isomers have been found to be more stable electronically than the bicyclic counterparts. Various properties of them including quantum chemical ones are harvested, compared and discussed. Also NICS(0) values are obtained for the ring(s) and the local aromaticity values are discussed.

scholarly journals Some Trinitroazetidine Isomers - A DFT Treatment

2021 ◽  
pp. 85-98
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
High Energy ◽  
Explosive Material ◽  
Functional Theory ◽  
The Impact

The present study considers some trinitroazetidine isomers within the realm of density functional theory (B3LYP/6-311++G(d,p)). One of the isomers considered is 1,3,3-trinitroazetidine (TNAZ) which is the well known insensitive high energy explosive material. Various structural, energetic, quantum chemical and spectral properties of the isomers have been harvested and discussed. Some of the isomers have nitramine bonds and some possess only C-NO2 bonds. The results indicate that the nitramine moiety somewhat destabilizes the structure electronically but increases the impact insensitivity.

Sign in / Sign up

Export Citation Format

Share Document