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 Isomers of (L)-Diiodotyrosine - A DFT Treatise

2021 ◽  
pp. 347-361
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Hydrogen Bonding ◽  
Quantum Chemical ◽  
Density Functional ◽  
Heat Of Formation ◽  
Functional Theory ◽  
Free Energy Of Formation ◽  
Ionic Forms ◽  
Energy Of Formation

(L)-Diiodotyrosine isomers are considered within the realm of density functional theory at the level of B3LYP/6-311+G(d,p). Their zwitter ionic forms are considered as well. All the structures are electronically stable, have exothermic heat of formation and favorable Gibbs free energy of formation values. Within the limitations of the method the zwitter ionic forms are not different from the corresponding parent structures in the vacuum conditions and no hydrogen bonding seems to exist between the NH2 and COOH groups. Some structural, quantum chemical and spectral data have been collected and discussed.

scholarly journals Interaction of Carmustine Tautomers with Adenine - DFT Study

2020 ◽  
pp. 63-76
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Quantum Chemical ◽  
Density Functional ◽  
Equilibrium Concentration ◽  
Dft Study ◽  
Functional Theory ◽  
Dna And Rna ◽  
Free Energy Of Formation ◽  
Energy Of Formation

Carmustine is a chemotherapic substance used in treatment of various cancers. In the present study, within the constraints of density functional theory (B3LYP/6-31++G(d,p)), tautomerism of carmustine has been investigated. It may undergo 1,3-type proton tautomerism, however the obtained data for vacuum conditions indicated that the equilibrium concentration of the enol type tautomer should be low. Afterwards, interactions of those tautomers with adenine, a constituent base of DNA and RNA, have been investigated. The composites (1:1) are electronically stable. Their heat of formations are exothermic and the free energy of formation values are favorable. Some of their calculated properties (structural, physicochemical and quantum chemical) are obtained and discussed.

Epoxides of DADNE Isomers - A DFT Study

2019 ◽  
pp. 121-139
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Specific Impulse ◽  
Chemical Properties ◽  
Functional Theory ◽  
The Impact ◽  
Derivatives Of ◽  
Impact Sensitivities ◽  
Homolytic Dissociation

Diaminodinitroethylene (DADNE) has three constitutional isomers; cis, trans and geminal. In the present study, epoxides of these isomers are considered within the restrictions of density functional theory at the level of UB3LYP/6-31G(d,p). Certain geometrical and quantum chemical properties of them are computed. The homolytic dissociation energy for C-NO2 bond in each case has been calculated at the level of UB3LYP/6-311++G(d,p). Based on the calculations performed, certain predictions are made for the impact sensitivities and specific impulse values of these epoxide derivatives of DADNE isomers.

scholarly journals Triaminotrinitrobenzene Isomers - A DFT Treatment

2018 ◽  
pp. 1-18
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
High Energy Density Material

1,3,5-triamino-2,4,6-trinitrobenzene known as TATB is an insensitive high energy density material. It has two more constitutional isomers. The present study deals with all these triaminotrinitrobenzene isomers within the constraints of density functional theory at the levels of RB3LYP/6-31G(d,p) and UB3LYP/6-31G(d). Some geometrical and quantum chemical properties have been obtained and compared. The calculated IR and UV-VIS spectra are produced. Additionally the NICS values have been collected by calculating absolute NMR shielding values at the ring centers, NICS(0), and aromaticity of these isomers are compared. UB3LYP/6-31+G(d) level of calculations revealed that monoionic forms of these isomeric compounds are stable.

scholarly journals A DFT Treatment of Some Aluminized 1,3,3-Trinitroazetidine (TNAZ) Systems - A Deeper Look

2020 ◽  
pp. 121-140
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
Functional Theory ◽  
Aluminum Powders ◽  
Composite Systems ◽  
Energetic Compound ◽  
Blast Effect

1,3,3-Trinitroazetedine (TNAZ) is a powerful but insensitive energetic compound having C-NO2 and N-NO2 groups attached to a four-membered backbone. Aluminum powders are often added to explosives in order to have enhanced blast effect, etc. In the present study, aluminized TNAZ system is modeled for 1-3 Al atom(s) per TNAZ molecule within the restriction of density functional theory at the levels of UB3LYP/6-311++G(d,p) and UB3LYP/cc-PVDZ. Certain structural, physical and quantum chemical properties are obtained and discussed. The considered properties are found to be highly dependent on the multiplicity (thus the number of Al atoms present) of the composite systems considered. Also, calculated IR and UV-VIS spectra of the composites have been presented.

scholarly journals Homolytic C-NO2 Bond Cleavage in Diaminodinitroethylene Isomers - A DFT Treatment

2020 ◽  
pp. 115-136
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Quantum Chemical ◽  
Density Functional ◽  
Bond Cleavage ◽  
Chemical Properties ◽  
Bond Rupture ◽  
Homolytic Cleavage ◽  
Functional Theory ◽  
The One

Diaminodinitroethylene (DADNE) has three isomers including the well known geminal isomer, FOX-7. In the present study, the homolytic cleavage of one of the C-NO2 bonds of these isomers has been considered within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p). Transition states for that type of bond rupture are obtained. Various quantum chemical properties of the parent compounds and the decomposed systems are obtained, compared and discussed. Also the activation energies are calculated. The transition state originating from cis DADNE and the one from the geminal DADNE are found to be the most and least stable ones, respectively among the all.

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 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 Tautomerism in Pindone – A DFT Study

2019 ◽  
pp. 35-50 ◽  
Author(s):  
Lemi Türker
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Properties ◽  
Dft Study ◽  
Functional Theory ◽  
Local Aromaticity

Pindone is a rodenticide having three keto groups in its structure. Presently, 1,3-type keto-enol tautomerism of pindone has been studied within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Various structural and quantum chemical properties of these tautomers have been obtained, compared and discussed. Endocyclic and exocyclic enol forms of pindone are accompanied by dipole moment vectors having opposite directions. The endocyclic enol structure is found to be more stable than the exocyclic enol and pindone. IR and UV-VIS spectra are obtained. NICS(0) values are calculated to visualize the effect of tautomerism on the local aromaticity of the structures considered.

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