Browsing by Author "Gumus, S."

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Computational Studies on Quinoline Based Metal Chemosensors
(ISRES Publishing, 2019) Gumus, S.; Gumus, A.
The design and synthesis of sensors that selectively sense metal ions have a very important place in biological and environmental processes. Fluorescence sensor is one of the most important chemical sensors and is a powerful tool for imaging target molecules and ions in living organisms. Because it has high sensitivity and simultaneous imaging. Although there are many metal sensors available commercially, chemists are still designing sensors that are simpler, easier to synthesize, higher in sensitivity, selectivity and reliability to meet their needs. Hydroxy quinolines are used as fluorophore in metal chemosensors. 8-Hydroxyquinoline (8-HQ), an important fluorophore, exhibits poor fluorescence due to intramolecular proton transfer from oxygen to nitrogen (ESIPT-excited state intramolecular proton transfer). But they show bright fluorescence and photostability after they are attached to metal ions. Thus, the 8-HQ framework is commonly used to construct fluorescence sensors for many important metal ions. However, since the 8-HQ molecule has poor binding selectivity to many metal ions, chemosensors are designed by combining the appropriate binding units (ionophores). Computational calculations of the designed chemosensors have beenperfomed to determine the 3D geometries of the structures, to calculate the spectroscopic properties and to elucidate the mechanism of metal bonding. Calculations will be performed using the Density Functional Theory, the B3LYP hybrid function and the basic set of 6-311++(d,p). © 2024, ISRES Publishing. All rights reserved.
Potential Tadf Structures With Benzophenone Moieties
(ISRES Publishing, 2019) Gumus, S.; Gumus, A.
The architectures of organic solar cells are based on two kinds of materials: electron donors (D) and electron acceptors (A), respectively. Organic compounds which possess donor-acceptor units exhibit important optical and photophysical characteristics. Donor-acceptor compounds are widely used in molecular electronics applications, and it is of interest to investigate how their properties can be manipulated and probed. The πelectronic characteristics of molecular donor (D) – acceptor (A) compounds have been attracting attention in solid state science as well as for their potential technological development in organic electronics. The DA solar cells apply the photoinduced electron transfer to separate the electron from the hole. The photo-induced electron transfer takes place from the excited state of the donor to the LUMO of the acceptor. One of the most important design considerations of TADF molecules is obtaining a small energy gap between the S1 and T1 states (∆ƐST). A molecule meets this requirement only when its lowest-energy transition has low singlet–triplet exchange energy. Current trends in the research into novel TADF emitters are mainly focused on intramolecular donoracceptor (D-A)-type molecules, as in the present case In this work, we have constructed benzophenone based butterfly compounds and investigated the structural and electronic properties theoretically at the level of Density Functional Theory (DFT). These D-π-A type compounds may be potential candidates for organic solar cell applications, organic lightemitting diodes or fluorescent organic materials. © 2024, ISRES Publishing. All rights reserved.
Synthesis of Bis(Thiosemicarbazone) Derivatives: Definition, Crystal Structure, Biological Potential and Computational Analysis
(Taylor & Francis Ltd, 2018) Ates, D.; Gulcan, M.; Gumus, S.; Sekerci, M.; Ozdemir, S.; Sahin, E.; Colak, N.
(2-(2-(2-methoxyphenyl)hydrazono)cyclohexane-1,3-diylidene) bis(hydrazine carbothioamide) (L-1), 4-(2-(-2,-6-bis(2-carbamothioylhydrazono) cyclohexylidene) hydrazinyl)benzoic acid (L-2), and (2-(2-(4-bromophenyl) hydrazono) cyclohexane-1,3-diylidene) bis(hydrazinecarbothioamide) (L-3) bis(thiosemicarbazone) derivative compounds were synthesized by the condensation reaction of thiosemicarbazide and various ketone compounds. The structures of synthesized compounds were characterized by using FT-IR, H-1 and C-13-NMR spectra, elemental analysis and mass spectra. Also, the structure of L-1 has been determined by X-ray crystallographic analysis. Additionally, the antioxidant activities (free radical (DPPH) scavenging, iron chelating and reducing power) of compounds were evaluated. Especially, L-3 displayed good DPPH activity (84.13%) at 100mg/L. Moreover, pBR322 plasmid DNA cleavage activity was examined and all of the compounds were able to cleave the plasmid DNA. Finally, the ground state geometries of the thiosemicarbazone derivatives were optimized using Density Functional Theory applications at B3LYP/6-31G (d,p) level in order to obtain information about the 3D geometries and electronic structure.
Synthesis of Novel Triazole-Linked Schiff Base Derivative
(ISRES Publishing, 2019) Gumus, A.; Gumus, S.
The nitrogen atom of azomethine C=N double bond in Schiff base exhibits a strong affinity for transition metal ions. Schiff base derivatives incorporating a fluorescent moiety are appealing tools for optical sensing of metal ions. In this work, fluorescent Schiff base derivatives were synthesized by reacting triazole-linked salicylaldehyde derivative with aminopyrene and aminoanthracene, which are very good fluorophores. These compounds have high potential to be used as metal chemosensors. Detection of a specific type of a metal is very important in terms of biouse of the related compound. In order to determine the sensitivity of the novel compounds, a series of spectroscopic measurements were caried out upon synthesis. Moreover, the metal coordination characteristics of the new compounds were also be investigated theoretically at the level of Density Functional theory with the application of B3LYP/6-31++G(d,p), which is a combination of hybrid exchange function and basis set. © 2024, ISRES Publishing. All rights reserved.
Synthesis of Triazole-Coupled Quinoline-Based Fluorescent Sensor
(ISRES Publishing, 2019) Gumus, A.; Gumus, S.
Fluorescent sensor is one of the most important chemical sensors and is a powerful tool for imaging target molecules and ions in the living organism. Because it has high sensitivity and simultaneous imaging. In this work, fluorescence chemosensor was designed based on ionophore-bridge-fluorophore approach. In the structure of the designed chemosensor, anthracene unit was used as fluorophore. The receptoric hydroxy quinoline group to interact with the metal ion were incorporated into the structure by the triazole bridge which has high coordination properties. Detection of a specific type of a metal is very important in terms of biouse of the related compound. In addition to the synthetic approach, the metal coordination propertiess of the novel chemosensors will be investigated theoretically at the level of Density Functional theory with the application of B3LYP/6-31++G(d,p), which is a combination of hibrit exchange function and basis set. © 2024, ISRES Publishing. All rights reserved.