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.

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 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 A Composite of NTO and TNAZ-A DFT Treatment

2021 ◽  
pp. 261-274
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Explosive Materials

NTO and TNAZ are two important explosive materials. In the present study, 1:1 molar composite of them are investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Certain quantum chemical, physicochemical and spectral properties of the composite have been harvested and compared with the respective values of its components. The formation of composite is exothermic and favorable. The components in the composite undergo certain type of interaction to affect properties of each other.

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 FOX-7 and Melatonin - A DFT Treatment

2019 ◽  
pp. 19-35
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Composite Structures ◽  
Spectral Properties ◽  
Density Functional ◽  
Structure Optimization ◽  
Membered Ring ◽  
Aromatic Rings ◽  
Functional Theory ◽  
Type Interaction

Within the limitations of density functional theory, the π-π type interaction between melatonin (a nocturnal hormone) and FOX-7 (an insensitive explosive) is investigated. Two composite structures have been considered in which 6- and 5-membered aromatic rings of melatonin are π-π linked to FOX-7 molecule. The structure optimization has been achieved at the level of B3LYP/6-31++G(d,p). The composite formed through the 5 membered ring of melatonin is found more stable than the composite involving 6 membered ring of melatonin and both of them are more stable than the composite having no π-π type interaction. Various structural, energetic, quantum chemical and spectral properties of the composites have been reported and discussed.

scholarly journals Tautomerism in Fuscin - A DFT Treatment

2020 ◽  
pp. 243-259
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Natural Product ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Valence Tautomerism ◽  
Valence Tautomer ◽  
Benzenoid Ring ◽  
Stable Structures

Fuscin, a natural product having various functionalities, may exhibit 1,3- and 1,5-proton tautomerism, as well as valence tautomerism via its 1,5-proton tautomer. All those possible forms are investigated within the realm of density functional theory with the constraints of B3LYP/6-311+G(d,p) level. NICS(0) calculation has been performed for the valence tautomer which possesses a benzenoid ring. The tautomers are found to be stable structures but the valence tautomer is the least likely one. Some QSAR, quantum chemical and spectral properties are obtained and discussed.

scholarly journals Dinitro Derivatives of 3,6,7,8-tetraazatricyclo[11,5. 11,5.12,4. 12,4]octa-1,4-diene – A DFT Treatment

2020 ◽  
pp. 151-165
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
Important Class ◽  
Functional Theory ◽  
Explosive Materials ◽  
Derivatives Of

Nitramines constitute an important class of explosive materials. In the present study three isomeric dinitro derivatives (nitramines) of the title structure have been investigated quantum chemically within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Certain energies, quantum chemical and spectral properties of these three isomeric dinitro derivatives of the parent tetraazatricyclo structure have been obtained and discussed.

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 Dinitro Derivatives of 3,6,7,8-tetraazatricyclo$[1^{1,5}. 1^{1,5}.1^{2,4}. 1^{2,4}]$octa-1,4-diene – A DFT Treatment

2020 ◽  
pp. 151-165
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Spectral Properties ◽  
Density Functional ◽  
Important Class ◽  
Functional Theory ◽  
Explosive Materials ◽  
Derivatives Of

Nitramines constitute an important class of explosive materials. In the present study three isomeric dinitro derivatives (nitramines) of the title structure have been investigated quantum chemically within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Certain energies, quantum chemical and spectral properties of these three isomeric dinitro derivatives of the parent tetraazatricyclo structure have been obtained and discussed.

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