Öztürk, Perihan
The synthesis and examination of chiroptical materials are essential for their considerable potential in diverse applications. With that, induced chirality is a particular condition for the design of chiroptical compounds where the chiral information of a chiral compound is transferred to a UV-Vis reporter. This approach allows the utilization of numerous chiral compounds for chiroptical studies. Accordingly, in this study, the use of 2-carboxy-5,6-benzocoumarin (3-oxo-3H- benzo[f]chromene-2-carboxylic acid) in chiroptical studies was investigated. Novel chiroptical compounds comprising 2-carboxy-5,6-benzocoumarin as a reporter, alanine, phenylalanine, trans-cyclohexanediamine and tartaric acid as chiral units have been synthesized and fully characterized. The spectroscopic analyses of these compounds showed that the compounds could not be distinguished due to the identical chromophore units in the structures. Consequently, the chiroptical compounds were examined through CD spectroscopy. All synthesized chiroptical materials provided chiroptical signals proving that 2- carboxy-5,6-benzocoumarin is a suitable UV-Vis reporter for chiroptical studies. The effect of altering the ethylene glycol side chain on CD spectra was examined in selected solvent environments and the presence of alkali metals. The CD regions that were affected could be determined. This study showed that chiroptical signals generated by benzocoumarin units depend not only on the chiral units attached but also on achiral side-chain conformations. Besides, increasing the stereogenic centers in the structure was observed to enhance the chiroptical signal drastically. With this study, it was shown that tartaric acid benzocoumarin conjugates could be used in chirality sensing studies.


Çakal, Deniz; Önal, Ahmet Muhtar; Cihaner, Atilla; Department of Chemistry (2021-11-26)
Conjugated organic materials comprise a major field of material chemistry focused on the improvement of new building blocks for the synthesis of novel semiconducting materials with advanced functional properties. Such semiconducting systems have the advantage of low cost, solution processability and flexibility and find many applications in the field of plastic photovoltaics, electrochromics and display technologies. The electronic and optical features of these semiconducting organic materials can be tailor...
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites
Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01)
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
Design Optimization in Non-equilibrium Reacting Flows
Eyi, Sinan; Yumusak, Mine (2010-07-16)
The objective of this study is to develop a reliable and efficient design tool that can be used in chemically reacting flows. The flow analysis is based on axisymmetric Euler and the finite rate reaction equations. These coupled equations are solved by using Newton's method. Both numerical and analytical methods are used to calculate Jacobian matrices. Sensitivities are evaluated by using adjoint method. The performance of the optimization method is demonstrated for a rocket motor nozzle design.
Comparison of the deep drawability of aluminum and steel using numerical simulation experiments
Sonmez, C; Tekkaya, AE; Gür, Cemil Hakan (2005-08-19)
Sheet metal forming processes, especially deep drawing processes give diverse results by various materials. Extreme differences occur between steel sheets and aluminum sheets. The main causes of these differences are variances in micro- and macroscopic material properties, such as anisotropy. In this study, the behavior of two distinct materials, steel and aluminum alloy, during an axisymmetrical cup drawing operation has been studied numerically. For this purpose, finite element (FE) simulations of a simpl...
Investigation of cell migration and proliferation in agarose based hydrogels for tissue engineering applications
Vardar, Elif; Hasırcı, Nesrin; Hasırcı, Vasıf Nejat; Department of Biomedical Engineering (2010)
Hydrogels are three dimensional, insoluble, porous and crosslinked polymer networks. Due to their high water content, they have great resemblance to natural tissues, and therefore, demonstrate high biocompatibility. The porous structure provides an aqueous environment for the cells and also allows influx of nutrients needed for cellular viability. In this study, a natural biodegradable material, agarose (Aga), was used and semi-interpenetrating networks (semi-IPN) were prepared with polymers having differen...
Citation Formats
P. Öztürk, “STUDIES ON CHIROPTICAL PROPERTIES OF 2-CARBOXY-5,6-BENZOCOUMARIN: EFFECT OF SIDE CHAIN,” Ph.D. - Doctoral Program, Middle East Technical University, 2022.