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 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 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 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 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 SPECTRAL CHARACTERISTICS OF CONFORMATION ISOMERS OF MESO-OCTAMETHYL-CALIX(4)PYRROLE BASED ON QUANTUM-CHEMICAL CALCULATIONS

2018 ◽  
Vol 59 (5) ◽  
pp. 30
Author(s):  
Oleg V. Surov ◽  
Mikhail A. Krestianinov ◽  
Nugzar Zh. Mamardashvili
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Density Functional ◽  
Dynamic Equilibrium ◽  
Electronic Absorption Spectra ◽  
Spectral Characteristics ◽  
Structure Optimization ◽  
Basis Set ◽  
Functional Theory

The structure optimization and calculation of electronic absorption spectra of meso-octa-methylcalix(4)pyrrole conformers was performed  by density- functional theory using hybrid B3LYP functional in cc-pVTZ basis set of Gaussian 09 package. Analysis of experimental UV-Vis spectra of solutions of calix(4)pyrrole was carried out in various solvents. The conclusion on the existence of a dynamic equilibrium between conformers in solutions of meso-octamethylcalix(4)pyrrole was made.

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 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.

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

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