Browsing Fakultät für Chemie (inkl. GAUSS) by Referee "Mata, Ricardo Prof. Dr."
Now showing items 1-20 of 39
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Towards an Effective Synthesis of Functionalized Heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane
(2024-03-14)A reassessment of the Rh-catalyzed dimerization of norbornadiene to generate heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane (HCTD), a carbocyclic cage compound, has been conducted introducing novel π-acceptor ... -
Tailoring and Exploiting Magnetic Anisotropy in Low Coordinate 3d Transition Metal Complexes.
(2023-07-04)Among 3d transition metal based SMMs, Co(II) SMMs is the most-studied group owning to the high-spin electronic configuration (CoII, d7) which yields second-order spin-orbit coupling or even first-order spin-orbit coupling. ... -
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 ... -
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. ... -
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 ... -
Ramanspektroskopische Untersuchung der Esterfaltung in Überschallexpansionen, Oder: Wie man bei der Suche nach der Haarnadel im Esterhaufen fünf auf einmal findet
(2022-06-29)The conformational preference of linear alkyl chains with an ester group in the center was investigated using Raman spectroscopy in supersonic expansions. Like alkanes, short esters prefer a stretched conformation, but ... -
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 ... -
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. ... -
Synthesis of Orotidine-5'-monophosphate modifications for the study of the catalytic activity of the enzyme Orotidine-5'-monophosphate decarboxylase
(2022-01-27)In this thesis, the synthesis of OMPD substrate analogs was investigated to further elucidate the mechanism of the OMPD. As inhibiting molecules, 6-thioamido UMP, OMP methyl ester, reduced OMP, and nonpolar substituted ... -
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 ... -
Neural Network Potential Simulations of Copper Supported on Zinc Oxide Surfaces
(2021-09-28)Heterogeneous catalysis is an area of active research, because many industrially relevant reactions involve gaseous reactants and are accelerated by solid phase catalysts. In recent years, activity in the field has become ... -
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 ... -
Resource-Economical C–H Activation for Late-Stage Functionalization
(2021-07-07)Organic synthesis has traditionally relied on step-, time- and resource-intensive strategies, namely the functional group interconversion and, more recently, on cross-coupling reactions. These approaches have enabled the ... -
Resource-Economical Synthesis by Selective Metal-Catalyzed C–H Activations
(2021-04-30)The advent of new synthetic strategies has enriched the synthetic organic chemistry to access molecules with tremendous complexity. In this context, transition metal-catalyzed C−H activation has emerged as a powerful tool ... -
Transformations of Energy-Related Small Molecules at Dinuclear Complexes
(2021-02-05)The urgent need for the development of carbon-neutral energy conversion schemes has inspired chemists worldwide to investigate catalytic water splitting using sunlight as the energy source. A key component for the preparation ... -
Iron-Catalyzed C–H/N–H Activations for Annulation of Allenes, Alkynes, and Bicyclopropylidenes
(2020-11-16)Iron-catalyzed C–H/N–H activations for the annulation of allenes, alkynes, and bicyclopropylidenes were realized by using a customizable clickable triazole amide under mild reaction conditions. The powerful iron catalysis ... -
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 ... -
Theoretical high-resolution spectroscopy for reactive molecules in astrochemistry and combustion processes
(2019-12-19)Rovibrational spectroscopy is a prime tool for the indirect investigation of molecular potential energy surfaces (PES). Naturally, theoretical predictions of molecular spectra have been the focus of numerous works since ... -
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 ... -
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 ...