Novel highly functionalized 1,4-naphthoquinone 2-iminothiazole hybrids: Synthesis, photophysical properties, crystal structure, DFT studies, and anti(myco)bacterial/antifungal activity
Gemili, Muge | Nural, Yahya | Ülger, Mahmut | Erat, Selma
In this paper, a series of novel highly functionalized 1,4-naphthoquinone 2-iminothiazole hybrids were synthesized via a cyclization reaction of 2,3-diaminonaphthalene-1,4-dione N-aroylthioureas and alpha-bromoketones in good to excellent yields (74-94%). The stereochemistry of one of the 1,4-naphthoquinone 2-iminothiazole products was characterized by single crystal X-ray diffraction technique. Photophysical properties of the compounds in DMSO, HAc and THF were determined by using UV-vis spectroscopy. The ground state geometries and the absorption spectra of the compounds were also determined using Density Functional Theory (DFT) and time-dependent DFT (TD-DFT) at B3LYP/631 + g(d,p) level of theory. The computed results are consistent with experimental values. An antimicrobial screening w...
Synthesis, biological properties, and acid dissociation constant of novel naphthoquinone–triazole hybrids.
Nural, Yahya | Ozdemir, Sadin | Demir, Bunyamin | Yalcin, Mustafa Serkan | Erat, Selma
A series of novel 1,4-naphthoquinone-triazole hybrids, N-(3-amino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2-(4-R-1H-1,2,3-triazol-1-yl)acetamide, was synthesized by click chemistry in the presence of sodium ascorbate and copper(II) sulfate pentahydrate in 81-94% yield. Various biological properties of the synthesized compounds including DNA binding/cleavage, antioxidant, antibacterial and antifungal properties were evaluated. The DNA binding study was performed using dsDNA and G-quadruplex DNA. All of the compounds showed fluorescence increase in the presence of DNA, regardless of the structure. Up to 2.9 and 2.5 times fluorescence increase upon incubation with double stranded or G-quadruplex DNA was detected for 5f and 5g, respectively. The docking studies performed on dsDNA and G-quadruple...
119Sn Element-Specific Phonon Density of States of BaSnO3
Erat, Selma | Aycibin, Murat
Vibration spectroscopy is routinely used in analytical chemistry for molecular speciation. Less common is its use in studying the dynamics of reaction and transport processes. A shortcoming of vibration spectroscopies is that they are not inherently specific to chemical elements. Progress in synchrotron radiation-based X-ray technology has developed nuclear resonance vibration spectroscopy (NRVS), which can be used to produce element-specific vibration spectra and partial vibrational density of states (PVDOS), provided the material under investigation contains a Mössbauer-active element. While the method has been recently used successfully for protein spectroscopy, fewer studies have been conducted for condensed matter. We have employed NRVS on the BaSnO3 perovskite structure, which...
Study on crystallographic and electronic structure of micrometre-scale ZnO and ZnO:B rods via X-ray absorption fine-structure spectroscopy
Erat, Selma | Yıldırımcan, Saadet
X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine-structure (EXAFS) spectra were recorded to investigate the electronic structure and local crystal structure of ZnO and ZnO:B powders produced via hydrothermal synthesis. ZnO and ZnO:B grow as micrometre-scale rods with hexagonal shape, as confirmed by scanning electron microscopy micrographs. The number of broken ZnO:B rods increases with increasing B concentration, as observed in the images, due to B atoms locating in between the Zn and O atoms which weakens and/or breaks the Zn–O bonds. However, no disorder within the crystallographic structure of ZnO upon B doping is observed from X-ray diffraction results, which were supported by EXAFS results. To determine the atomic locations of boron atoms in the crysta...
Solution-Processable Growth and Characterization of Dandelion-like ZnO B Microflower Structures
Erat, Selma | Çetinkaya, Samed | Yıldırımcan, Saadet
Intrinsic and dandelion-like microflower nano-rod structures of boron-doped ZnO thin films were synthesized with an ecofriendly and cost-effective chemical bath deposition technique from an aqueous solution of zinc nitrate hexahdyrate [Zn(NO3)2.6H2O] as a precursor solution and boric acid as a doping solution. The boron concentrations were 0.1, 0.3, 0.5, 1.0, 3.0, 5.0, and 7.0 by volume. Scanning electron micrographs showed that doping with boron appears to hinder the vertical alignment of crystallites. Additionally, independent hexagonal nano-rod structures were observed to coalesce together to form dandelion-like structures on the film’s surface. The atomic ratio of the elements was determined via the X-ray photoemission spectrum technique. There were no substantial changes in the vibrat...
Polysubstituted pyrrolidines linked to 1,2,3-triazoles: Synthesis, crystal structure, DFT studies, acid dissociation constant, drug-likeness, and anti-proliferative activity
Ince, Tuncay | Demir, Bunyamin | Erat, Selma | Nural, Yahya
Novel pyrrolidines linked to 1,2,3-triazole derivatives, dimethyl 1-(2 (4-R-1H 1,2,3 triazol-1-yl)-acetyl)-5,5-diphenylpyrrolidine-2,4-dicarboxylate, were synthesized in the presence of sodium ascorbate and copper (II) sulfate pentahydrate by click chemistry in excellent 89-95% yield. The H-1 NMR, C-13 NMR, DEPT, COSY, HMQC, FT-IR, HRMS and elemental analysis techniques were used for structural characterization. A single crystal X-ray diffraction study was performed in order to determine the stereochemistry of the compounds. The optimization geometry of the compounds was obtained by performing density functional theory. However, the global reactivity parameters were estimated from frontier molecular orbitals. The calculated global reactivity parameters showed that the most reactive compoun...
Turkey’s energy transition from fossil-based to renewable up to 2030: milestones, challenges and opportunities
Erat, Selma | Telli, Azime | Demir, Bünyamin
The energy demand of Turkey has been increasing along with increasing life standards and population and growing economy particularly since the 1980s. Most of the oil and natural gas have been imported by Turkey due to insufficient domestic reserves. Nowadays, the population of Turkey is about 83 million. The Turkish economy grew by 3% in the last 30 years and became the 18th largest economy in the world and the 6th one in Europe. Turkey aims to use energy resources efficiently, effectively and eco-friendly. Concerning climate change, Turkey signed the Paris Agreement and pledged a 21% reduction in greenhouse gas emission by the year 2030. While the energy world is in an inevitable transition to green energy, Turkey, which has a huge potential to achieve 100% energy transition in renewable ...
Synthesis, biological properties, and acid dissociation constant of novel naphthoquinone–triazole hybrids
Nural, Yahya | Özdemir, Sadin | Demir, Bünyamin | Yalçın, Mustafa Serkan | Erat, Selma
A series of novel 1,4-naphthoquinone–triazole hybrids, N-(3-amino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2-(4-R-1H-1,2,3-triazol-1-yl)acetamide, was synthesized by click chemistry in the presence of sodium ascorbate and copper(II) sulfate pentahydrate in 81–94% yield. Various biological properties of the synthesized compounds including DNA binding/cleavage, antioxidant, antibacterial and antifungal properties were evaluated. The DNA binding study was performed using dsDNA and G-quadruplex DNA. All of the compounds showed fluorescence increase in the presence of DNA, regardless of the structure. Up to 2.9 and 2.5 times fluorescence increase upon incubation with double stranded or G-quadruplex DNA was detected for 5f and 5g, respectively. The docking studies performed on dsDNA and G-quadruple...
Polysubstituted pyrrolidines linked to 1,2,3-triazoles: Synthesis, crystal structure, DFT studies, acid dissociation constant, drug-likeness, and anti-proliferative activity
İnce, Tuncay | Demir, Bünyamin | Erat, Selma | Nural, Yahya
Novel pyrrolidines linked to 1,2,3-triazole derivatives, dimethyl 1-(2-(4-R-1H-1,2,3-triazol-1-yl)acetyl)-5,5-diphenylpyrrolidine-2,4-dicarboxylate, were synthesized in the presence of sodium ascorbate and copper (II) sulfate pentahydrate by click chemistry in excellent 89–95% yield. The 1H NMR, 13C NMR, DEPT, COSY, HMQC, FT-IR, HRMS and elemental analysis techniques were used for structural characterization. A single crystal X-ray diffraction study was performed in order to determine the stereochemistry of the compounds. The optimization geometry of the compounds was obtained by performing density functional theory. However, the global reactivity parameters were estimated from frontier molecular orbitals. The calculated global reactivity parameters showed that the most reactive compound w...
Solution-Processable Growth and Characterization of Dandelion-like ZnO:B Microflower Structures
Yıldırımcan, Saadet | Erat, Selma | Çetinkaya, Samed
Intrinsic and dandelion-like microflower nano-rod structures of boron-doped ZnO thin films were synthesized with an ecofriendly and cost-effective chemical bath deposition technique from an aqueous solution of zinc nitrate hexahdyrate [Zn(NO3)2.6H2O] as a precursor solution and boric acid as a doping solution. The boron concentrations were 0.1, 0.3, 0.5, 1.0, 3.0, 5.0, and 7.0 by volume. Scanning electron micrographs showed that doping with boron appears to hinder the vertical alignment of crystallites. Additionally, independent hexagonal nano-rod structures were observed to coalesce together to form dandelion-like structures on the film’s surface. The atomic ratio of the elements was determined via the X-ray photoemission spectrum technique. There were no substantial changes in th...
Comparison of energy transition of Turkey and Germany: energy policy, strengths/weaknesses and targets
Telli, Azime | Erat, Selma | Demir, Bünyamin
In present study, energy transition from fossil-based to renewable energy of Turkey was compared with Germany, which is one of the world leaders, in order to analyze for which points Germany is a good model for Turkey. The renewable energy policies, strengths/weakness and targets of Germany and Turkey were examined and compared. Germany has the 4th largest economy whereas Turkey, which is a developing country has the 18th largest economy in of the world. Germany declared to have the renewable energy in the energy mix by 65% in 2030 and set the long-term targets as: to reach at least 60% of final energy and 80% of electricity consumption from renewable sources by the year 2050. Turkey is expected to reach ~ 63 GW installed renewables in 2023, which was 42 GW. Germany and Turkey have similar...