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Browsing by Subject "Molecular switch"

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    Ion sensing, light harvesting, energy conversion & self-assembly in rationally designed molecular constructs
    (2013) Büyükçakır, Onur
    In this thesis, we have constructed rationally designed functional supramolecular systems. In the first chapter, we reported two Bodipy based chemodosimeters to detect fluoride both in solution and in polymethylmethaacraylate (PMMA) matrix. In the second part, we synthesized tetrastyrl-Bodipy derivatives by condensing methyl substituents of 1,3,5,7-tetramethyl-Bodipy dyes with different aromatic aldehydes. The resulting dyes have sharp and intense emission maxima in the near-IR region and they are robust candidates for functional supramolecular systems because of their outstanding properties. In next chapter, we investigated light harvesting properties of these new generation near-IR emissive dyes. In designed light harvesters, a near-IR emissive tetrastyrl-Bodipy dye which was decorated with short wavelength Bodipy fluorophores function as antenna units. In the forth chapter, we reported a Cu(I)-diimine complex as a photosensitizer for dye-sensitized solar cells (DSSC). It was demonstrated that Cu(I) diimine complex with capability of ultrafast electron injection to TiO2 nanoparticles can be a very good candidate for replacing ruthenium based polypyridyl complexes with a much lower cost. This research potentially can generate significant impact for those working on solar energy conversion and DSSC. In the final chapter, we propose to utilize oscillations in pH to move the two components of pseudorotoxane in relation to each other and this is the first example of a pseudorotaxane in which the mobile component is shuttling autonomously.
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    Molecular dynamics simulations study of [5]rotaxane in bulk and at interfaces
    (2022-06) Özkan, Ata Utku
    Rotaxanes are a class mechanically interlocked molecular architectures that exhibit quasi-mechanical movement in response to specific stimuli. [5]Rotaxane is a complex rotaxane structure that is reported to show extraordinary cyctotoxic properties with light stimuli. By using all-atom classical molecular dynamics simulations, we study equilibrium and kinetics properties of various charge states of [5]Rotaxane in salt-free water as well as [5]Rotaxane network derivatives at the interface of water and chloroform. By analyzing molecular configurations, hydrogen bonding and size, energy based metrics of individual molecules both in bulk and water-chloroform interfaces, we demonstrate that charge-state of [5]Rotaxane directly influences the molecular conformation and solvation properties. While charge-neutral and negatively charges molecules often tend to collapse in a way that they expose their porphyrin core, positively charged moieties tend to take more extended molecular configuration screening the core. Further, sudden changes in the charge states emulating the pH alterations in solution conditions leads to gradual, 1000-ps level, changes in molecular conformation of [5]Rotaxane via shuttling motion of CB6 rings along [5]Rotaxane axles. Finally, simulations with 2D networks of [5]Rotaxane confirm the possibility of molecular film formation at hydrophobic-hydrophilic interfaces. Overall, our results suggest that [5]Rotaxane can exhibit a rich spectrum of molecular configurations and assembly properties depending on the ionic strengths of the solution or external stimuli.

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