Browsing Fakultät für Chemie (inkl. GAUSS) by Referee "Mata, Ricardo Prof. Dr."
Now showing items 1-20 of 38
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Activation and transformation of small molecules at a bimetallic β-diketiminato nickel platform
(2022-03-25)This dissertation focuses on the activation and transformation of small molecules by a dinuclear nickel platform. A series of nickel-complexes based on a binucleating bis(tridentate) ligand that consists of two ß-diketiminato ... -
Assessment of Single Crystal X-ray Diffraction Data Quality
(2017-03-13)This PhD thesis focuses on single crystal X-ray diffraction data quality, the handling of systematic errors during data collection and the appropriate modelling of experimental charge density distributions. The development ... -
Binary Planet–Satellite Nanostructure Using RAFT Polymer
(2020-08-06)This thesis provides a series of strategies to fabricate hierarchically arranged nanohybrids from distinct nanoparticles using polymer linkers. Benefit from the controlled reversible-deactivation radical polymerization ... -
Bioinspired Iron-Carbene Models of Heme and Non-Heme Enzymes: Electronic Structure and HAA Reactivity
(2022-03-15)The fast depletion of non-renewable energy sources requires modern chemists to develop new industrial processes that are more efficient and environmentally sustainable. In this framework, the functionalization (e.g. ... -
C-H Activation by Nickel and Iron Catalysis
(2019-08-08)The thesis contents methods for the selective activation and functionalization of C–H bonds, among the most abundant bonds in organic molecules. In particular, earth-abundant and cost-effective nickel and iron complexes ... -
Characterization of Physical and Chemical Properties of Synthetic Polymer using Ion Mobility-Mass Spectrometry
(2017-12-13)This thesis focuses on developing analytical methodologies based on ion mobility-mass spectrometry (IM-MS) for both physical and chemical properties of synthetic polymer. Beyond numerical experimental data, a comprehensive ... -
Charge-density analyses of metal complexes of the bis(benzoxazol-2-yl)methanide ligand
(2023-03-03)In this thesis, several metal complexes of the bis(4-CH3-benzoxazol-2-yl)mehanide (MeBOX) ligand were investigated in charge density studies based on high-resolution single-crystal X-ray diffraction experiments. The aluminium ... -
Chelate Ligands for the Stabilisation of Low-Valent Main Group Compounds
(2021-09-28)Reviewing the achievements in Group 13 metal complexes over the last decades, the main area of research is emerging to the development and utilisation of low-valent aluminium compounds and their heavier homologues. This ... -
Chemical Concepts and X-ray Technologies challenged by Charge Density
(2019-03-27)Investigation of interesting effects on Dibenzylediselenide upon X-ray irradiation, Assessment of the latest generation of X-ray area detectors, Investigation of Frustrates Lewis Pairs (FLP) and chalcogen bonding with ... -
Chemie im Übergang zwischen Schule und Hochschule
(2018-07-05)Chemistry is a subject with high dropout rates at universities worldwide. The main reasons for these dropout rates are problems with understanding basic chemistry concepts, such as acid-base-reactions, chemical equilibrium ... -
Computational Studies of ThDP-Dependent Enzymes
(2019-03-27)ThDP-dependent enzymes catalyze a variety of biochemical reactions in all domains of life. The mechanistic studies on these complex systems require a wide range of complementary bioanalytical tools. In this context, ... -
Conformational spectroscopy of flexible chain molecules near the folding limit
(2018-02-22)The highly competitive conformational landscapes of flexible chain molecules are a difficult challenge even for modern quantum chemistry as several delicate effects, partially counterbalancing each other, play an important ... -
Development of a Generally Applicable Machine Learning Potential with Accurate Long-Range Electrostatic Interactions
(2022-08-16)Machine learning potentials (MLPs) have become an indispensable tool for large-scale atomistic simulations, due to their accuracy comparable with ab-initio methods at considerably reduced computational cost. The development ... -
Development of Hybrid QM/QM Local Correlation Methods for the Study of Metal Sites in Biomolecular Catalysis
(2015-06-08)Metal-containing systems present a challenge for both theoretical and experimental chemists. Joint efforts are required to fully understand their complex electronic structure and their role in catalysis. On the side of ... -
Diagonal and Off-Diagonal Anharmonicity in Hydrogen-Bonded Systems
(2016-05-11)The stretching wavenumber of a functional group exhibits a characteristic shift towards lower energies when serving as a hydrogen bond donor. This well-known effect constitutes an important tool for the study of such ... -
Der Einfluss von Defekten auf das Schaltverhalten ferroelektrisch modulierter Substanzen
(2016-04-26)The influence of defects on the phase transition behavior of A2BX4-compounds was studied by diffraction methods, impedance spectroscopy and atomic force microscopy. It was found that chemical point defects have a strong ... -
Estimating Molecular Weights of Organometallics in Solution with Diffusion NMR Techniques
(2017-03-31)This PhD thesis focuses on diffusion NMR spectroscopy and the utilisation of the external calibration curve (ECC) diffusion-ordered spectroscopy (DOSY) technique on the estimation of molecular weights of organometallic ... -
Experimental and Computational Studies on Ruthenium- and Manganese-Catalyzed C-H and C-C Activation
(2019-11-07)During the last years, transition metal-catalyzed C–H and C–C activation has emerged as a powerful tool for the selective construction of C–C and C–Het bonds. In this context, a detailed mechanistic understanding of these ... -
Experimentelle Ladungsdichteuntersuchungen von nichtkovalenten Wechselwirkungen
(2021-10-05)The study of weak interactions is important for understanding catalytic processes as well as for development of new macromolecules and solids. Charge density studies can provide important insights into the nature of these ... -
Fixing the Conformation in Helicenes: Enantioselective Synthesis of [5]Helicenes and Synthesis of In-Fjord Substituted Expanded Helicenes
(2022-12-16)By combining the 3,3’-disubstituted BINOL-derived backbone and different cationic rests, a new family of α-cationic chiral phosphonites has been synthesized. Coordination to Au(I) afforded the corresponding precatalysts. ...