Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 28 for “"molecular packing"”.
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The enclathration of alcohols by cholic acid
… performed by X-ray diffraction. Two types of molecular packing were identified. Cholic acid inclusion compounds with methanol, ethanol and 1-propanol are characterized by a 3-D host and guest molecule network stabilized by hydrogen bonds with symmetry of P2₁2₁2₁ space group. The guest …
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Genetic Engineering of Functional Large Amyloid Fibers
… approach/retraction force is used to quantify molecular packing in the fibers. Glutamine (Q)-containing P7Q and serine (S)-containing P7S both have the same hydrophobic core, charge, and hydrogen bonding potential. However, P7Q is highly alpha-helical while P7S contains a beta-sheet core. After …
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A structural database for pharmaceutical salt selection
… understanding of the relationships between molecular and supramolecular structure and properties and the stoichiometry and ionisation state of the resultant crystalline solid. Presented in this work is a structural database containing 110 novel multi-component crystalline systems produced by …
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Crystallization of active pharmaceutical ingredients using microfluidic platforms and meniscus-guided coating
… (powder and grazing incidence) to determine the molecular packing. Process parameters such as concentration of drug in solution and shearing speed were varied resulting in changes in the film morphology, thickness, and polymorph. Aspirin thin films displayed spherulitic and oriented morphology, …
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Systematic Investigation of Intermolecular Interactions in NEXAFS Spectroscopy
… (NEXAFS) spectroscopy can be used to study molecular packing and order in organic materials, but only if the spectroscopic effects of intermolecular interactions are well understood. This work aims to contribute to an improved general understanding of the roles of intermolecular interactions …
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The principles of molecular gel formation
Molecular gels are associated with the formation of strongly anisotropic structures at low volume fractions (less than 1 wt%) that induce solid-like mechanical properties. Low molecular weight gelators based on aromatic short peptide derivatives have been shown to self-assemble into fibrous …
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Characterization of Local field effect in organic film using pressure technique
… of organic films causes a decrease in intermolecular spacing and, through solvation effects, lowers the exciton transition energy. A series of steady-state photoluminescence (PL) measurements performed on doped organic thin films demonstrated the applicability of pressure probing in …
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Multiscale Insights into Molecular Interfaces: STM Imaging and Ultrafast Laser-Induced Dynamics
… explores the multiscale characterization of molecular self-assembly and ultrafast dynamics at interfaces by integrating high-resolution scanning tunneling microscopy (STM) with advanced spectroscopic and ultrafast laser techniques. Focusing on cyclopentadienyltricarbonylmolybdenum dimer …
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Molecular design for controlling morphology in organic electronics
… of the polymers reveals a correlation between molecular packing and charge carrier mobility. Chapter 4 discusses strategies to enhance conjugation in organic electronic materials, using 2,5-di(thiophenyl)-N-arylpyrrole (SNS) as a model system. The first section describes synthetic routes to …
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Correlation between interface-dependent properties and electrical performances in OFETs
… 1) Intrinsic parameters of the material, as molecular packing and island nucleation, where the interfacial phenomena are taking place in the inter-molecular and inter-island scale. 2) Structural properties of the device, where the role of the triple interface metal electrode/organic …
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Synthesis of contorted nanographenes via multi-fold alkyne benzannulation reactions
… increased attention because of their fascinating molecular packing, reduced π-π interaction, enhanced solubility and lower band gap compared to the planar analogues. We have synthesized a library of contorted NGs by utilizing the non-oxidative, alkyne benzannu-lation reaction catalyzed by indium …
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Characterisation and investigation of structual relationships of 4,4'-disubstituted chalcones
… OMe are investigated by comparative study of the molecular packing in each of the structures. The members of this family contain no strong hydrogen bond donor functionalities and thus directionally more diffuse intermolecular interactions dominate in the crystal structures. The concept of …
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Structure and Application of Photosensitive Self-assembled Pseudoisocyanine J-aggregates on Membrane Surfaces
… assembly of monomeric components into specific molecular motifs is a central theme in materials and surface engineering. Motif designs, specifically using a controllable template, can yield materials with desired optical or electronic properties. The objective of this thesis is to understand the …
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Scanning Probe Microscopy Study of Molecular Self Assembly Behavior on Graphene Two-dimensional Material
… materials required for potential applications. Molecular self-assembly behavior on graphene is a key method to investigate the mechanism of interaction between molecules and graphene and the promising applications related to molecular devices. In this thesis, we report the molecular …
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Transport of Liquid Phase Organic Solutes in Liquid Crystalline Membranes
… functional groups, were selected to exclude molecular size effects on the diffusion and sorption. We studied the effects on solute transport of solute intra-molecular hydrogen bonding and solute/LC intermolecular hydrogen bonding. Hydrogen-bonding effects are a significant factor in the …
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Structural investigations with high pressure techniques and multicomponent systems
… forms and probes the relationship between molecular structure and compression of both single and multicomponent systems. As well as investigating a data-driven approach to directing experimental co-crystallisation attempts.;Single crystal X-ray diffraction techniques are a highlight in all …
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A computer-simulation-based molecular-thermodynamic model for shape-based screening of peptide amphiphile micelles in vaccines
… preclude conventional concepts, such as the molecular packing parameter from the surfactant community, from providing an adequate description of micellization and detailed all-atom simulations are necessary to model the aggregation behavior. To accommodate these criteria, …
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Functional organic thin films under extreme confinement
… where one or more structural aspects such as molecular packing, orientation, conformation, as well as properties begin to deviate from bulk. So far, significant advancements have been made in extremely confined materials where individual entities are held together by strong covalent bonds, …
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Crystal Structures of Helical Columnar pi-Conjugated Systems and Biodegradable Polyester
… been found to depend critically on the detailed molecular packing. The crystal structure of poly-9-hydroxynonanoate is established to be polyethylene-like except that the ester groups are randomly distributed throughout the lattice. The molecular chain of poly-9-hydroxynonanoate is determined to …
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Fingerprinting analysis of non-crystalline pharmaceutical compounds using high energy X-rays and the total scattering pair distribution function
… for differentiating between different local molecular packing arrangements. In this thesis, we introduce the use of high energy X-rays coupled with total scattering pair distribution function (TSPDF) and fingerprinting analysis to investigate the local structures of non-crystalline …
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