Departament de Química: Recent submissions
Now showing items 41-60 of 155
Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species
Selective oxidation of C-H bonds is an important reaction, as it can disclose novel synthetic strategies to get functionalized products through efficient paths. Nonetheless, due to the inert character of C-H bonds, the use ...
Target analysis and suspect screening of wastewater derived contaminants in receiving riverine and coastal areas and assessment of environmental risks
The main objective of this thesis is to evaluate the impact of wastewater discharges on receiving riverine and coastal ecosystems by studying the occurrence and fate of emerging contaminants (ECs). Since there is a myriad ...
Síntesi de lipopèptids i de pèptids conjugats derivats de BP100. Caracterització estructural de lipopèptids lineals i cíclics
Nowadays, around a third of the agricultural production is lost due to the damage caused by pests, resulting in a significant economic impact. It is estimated that about a third of these losses are provoked by phytopathogens. ...
Analytical methodology based on a silicone rod (SR) micro extraction combined with HPLC-DAD method for the determination of pharmaceuticals and antibacterial products in effluent wastewaters: characterization of the sorption removal processes by cork
Solid-phase microextraction (SPME) allow the achievement of high enrichment levels by using small volumes of solvents, enabling the low detection limits required for the determination of ketoprofen, naproxen, carbamazepine, ...
Computational mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals
During the last decades, computational chemistry has become a resourceful tool in the quest to understand and predict the mechanism and the reactivity of chemical systems. This is especially true in the area of ...
Development of new transition metal complexes for their use in sustainable catalytic processes and as antitumoral agents
In this thesis we present the synthesis and characterization of different types of ruthenium complexes containing N-donor ligands together with monodentate ligands, along with their complete characterization through s ...
First row transition metal carbenes: from supporting ligands to organic reactive fragments
In the last decades, carbenes have shown a huge potential and versatility in organometallic and organic chemistry. In each of these fields, first row transition metal chemistry is less developed than noble metal complexes. ...
KSL-W analogues, peptide conjugates and tryptophan-containing cyclic peptides with activity against plant pathogens
Plant diseases produced by bacteria are responsible for considerable economic losses. These phytopathologies are highly contagious and difficult to control. With this aim, we selected peptides reported as plant defense ...
Cyclization reactions for the functionalization of fullerenes: experimental and theoretical studies
Fullerenes are a group of spherical molecules with outstanding 2/1 physicochemical properties that make them important materials in a variety of fields, ranging from biomedicine to photovoltaics. However, in order ...
Novel developments in the Diffusive Gradient in Thin films (DGT) technique for the determination of bioavailable mercury and other trace metals in aquatic and terrestrial environments
This thesis is focused on the use of the Diffusive Gradient in thin film (DGT) technique for the analysis of bioavailable mercury and other trace metals in water and soil. Homemade DGT devices using a selective ion-exchange ...
Occurrence and behaviour of silver nanoparticles in the environment: analytical methodologies and laboratory studies
The production of engineered nanomaterials (ENMs) has grown in last years due to their special physicochemical properties in respect to their bulk counterparts, derived from their small size (1-100 nm). Among the existing ...
Bioinspired iron models: from diiron complexes to supramolecular functionalized metallocavitands
The oxidation of hydrocarbons under soft and selective conditions is a reaction almost exclusively produced under these conditions by enzymes. A lot of these enzymes, posses iron in their metal center, responsible for the ...
Characterization of dissolved organic matter in wastewater using liquid chromatography-high resolution mass spectrometry
Individual hazardous chemicals and substance mixtures with synergistic toxicity ef-fects occur in the dissolved organic matter (DOM) of wastewater and negatively im-pact human health. Yet a large number of chemicals and ...
Design, preparation and characterization of polymer inclusion membranes as an emerging technique for preconcentration and speciation measurements
Water is essential for humankind not only for its direct consumption but also for its multiple applications in industry or agriculture, among others. The presence of undesirable substances or pollutants directly affects ...
Rational design of bioinspired iron and manganese catalysts for the effective and selective epoxidation of alkenes and oxidation of alkanes
Metalloenzymes are a fundamental source of inspiration for synthetic chemists. Oxidation metalloenzymes catalyze oxidation reactions with high efficiency under very mild experimental conditions exhibiting exquisite regio- ...
Oxidation of unactivated C-H bonds catalyzed by manganese complexes: control over site-selectivity and enantioselectivity
The oxidation of aliphatic C-H bonds is a very powerful reaction because it allows the functionalization of inert C-H bonds, converting them into a suitable sites for further chemical elaboration. It also represents one ...
Gold complexes for homogeneous cross-coupling catalysis and migratory insertion reactions
Most of the different homogeneous reactions catalyzed by gold have been developed in the past fifteen years and stem from the ability of both Au(I) and Au(III) complexes to coordinate and activate multiple carbon-carbon ...
Reduced density matrices: development and chemical applications
In this thesis, we focused on the alternative methodologies that are based on the reconstruction of density matrices. While in DFT several benchmarks can be found in the literature, for the rest of alternative methodologies ...
Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design
In this thesis, the three constituent areas of chemistry (in agreement with Jensen's quotation in his "Introduction to Computational Chemistry" book), which are construction, transformation, and properties of molecules, ...
Computational study of nuclear magnetic shielding constants
Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable structural tool in the modern analytical arsenal of chemists and structural biologists. The present thesis is a computational study of the NMR shift constants ...
