scholarly journals Effect of Selenium on TNAZ Molecule - A DFT Treatment

2021 ◽  
pp. 119-135
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Quantum Chemical ◽  
Density Functional ◽  
High Explosive ◽  
Selenium Atom ◽  
Explosive Material ◽  
Functional Theory ◽  
Present Treatment ◽  
Quantum Chemical Data

The present treatment deals with an unusual composite of TNAZ that is TNAZ+ nSe(n:1,2) within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). TNAZ is an insensitive high explosive material. Since, selenium atom in its ground state has two unpaired electrons, the composites are considered in their singlet, triplet and quintet states. Selenium and TNAZ interact at different extents and the systems are electronically stable but TNAZ+2Se (singlet) structurally decomposes by the elongation of one of the geminally substituted nitro groups. Modeling studies indicate that the N-O bond elongation in the composite mentioned occurs only if azetidine ring is present with or without the nitramine bond. For the composites various structural, electronic and quantum chemical data have been harvested and discussed.

scholarly journals Interaction of TNT with Dopamine - A DFT Treatment

2019 ◽  
pp. 175-188
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
High Explosive ◽  
The Other ◽  
Explosive Material ◽  
Functional Theory ◽  
Endogenous Catecholamine ◽  
Π Complex

2,4,6-trinitrotoluene, known as TNT is a widely used high explosive material. Its disastrous effects to health are reported but how it executes those effects biochemically has been scarcely studied. On the other hand, dopamine is an important endogenous catecholamine. The present study deals with interaction of TNT and dopamine within the restrictions of density functional theory at the level of B3LYP/6-31+G(d). Some structural, quantum chemical and spectral properties are obtained for TNT + dopamine composite. They may form two electronically stable π-π complex, TNT acting as π-acceptor and dopamine is the donor. Thermo chemical calculations indicate that formation of the complexes are unfavorable at the standard conditions but the endo-form of the complex is less unfavorable compared to the exo-form.

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.

scholarly journals Destructive Reduction of TEX by Lithium-DFT Treatment

2021 ◽  
pp. 249-260
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Lithium Atom ◽  
Energetic Material ◽  
High Density ◽  
Chemical Data ◽  
Functional Theory ◽  
Plausible Mechanism ◽  
Quantum Chemical Data

Interaction of lithium atom with TEX molecule which is a high density energetic material is considered within the restrictions of density functional theory at the level of UB3LYP/6-31++G(d,p). The results indicate that the lithium atom transfers an electron to TEX causing the rupture of one of C-N bonds of the structure. Some geometrical and quantum chemical data have been collected and discussed. A plausible mechanism has been suggested for the destructive reduction of TEX molecule.

scholarly journals Charged Forms of 2,6-Dinitro-1-oxidopyridin-1-ium-3,5-diamine - A DFT Treatment

2021 ◽  
pp. 17-34
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Present Article ◽  
Quantum Chemical ◽  
Density Functional ◽  
Explosive Material ◽  
Functional Theory ◽  
Spectral Behavior ◽  
Heat Resistant ◽  
Type Character

The titled structure possesses many electron donating and attracting groups and should have push-pull type character. Its constitutional isomer, 2,6-diamino-3,5-dinitropyridine-N-oxide is a heat-resistant explosive material. In the present article, the charged forms of the titled structure have been investigated within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). The calculations have revealed that it is electronically less stable than its isomer, 2,6-diamino-2,5-dinitropyridine-N-oxide. Some structural, electronic, quantum chemical and spectral behavior of ±1, ±2 type ions of it are considered presently.

scholarly journals Interaction of 1,1-Diamino-2,2-Dinitroethylene with Aluminum and Gallium Admixture - DFT Treatment

2020 ◽  
pp. 87-103
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
Open Shell ◽  
Functional Theory ◽  
Free Energy Of Formation ◽  
Electronic Configurations ◽  
Energy Of Formation

Interaction of 1,1-diamino-2,2-dinitroethylene with nAl+mGa (n,m:1,2) admixture has been investigated within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p). Various multiplicity states arise for the composites due to the open-shell ground state electronic configurations of Al and Ga atoms. The composites are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values. Various quantum chemical properties have been obtained and discussed. The calculated UV-VIS spectra indicate that some of the composites are infrared absorbing systems beyond 700 nm.

scholarly journals DFT Treatment of ANTA and Some of its Tautomers

2021 ◽  
pp. 23-36
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
Explosive Material ◽  
Functional Theory

An insensitive explosive material, ANTA, and some of its prototropic tautomers have been considered within the constraints of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ (partly). Various energetic, quantum chemical and spectral properties have been obtained and discussed. The NICS(0) values have been obtained and contemplated on them.

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