Departament de Química: Enviaments recents
Ara mostrant els elements 1-20 de 143
Oriented external electric fields in chemistry: development and application of new methods to simulate molecular response properties and reactivity
In this PhD thesis, we explore the fundamental properties of molecules and materials that shape their behavior and potential applications in science and technology. Specifically, we focus on developing advanced computer ...
Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies
Aromaticity is a widely used concept in the prediction, design, and understanding of key aspects related to reactivity, structure, and properties of molecules. Linked to cyclic or three-dimensional molecular systems, it ...
Development of flexible cavitand receptors based on calix[5]arene. Rational design, synthesis and study of their properties
Cavitands are macromolecules with a permanent cavity where smaller molecules or ions can be accommodated. The hydrophobic cavity of these supramolecules allows the binding of other molecules though non-covalent interactions, ...
Gold complexes based on (N,C) and (N,C,C) chelating ligands: ligand design and reactivity studies in cross-coupling catalysis
Homogeneous reactions catalyzed by gold have mainly been developed in the past two decades, stemming from the proneness of Au(I) and Au(III) complexes to coordinate and activate carbon-carbon multiple bonds towards a ...
Multiscalar strategies for the characterization of engineered P450 enzymes
Enzymes are a type of proteins that help chemical reactions happen faster in living organisms. Scientists have been able to modify these enzymes using a technique called protein engineering, which allowed to increase the ...
Implementing amino acids in manganese-catalyzed biologically inspired oxidations: g-lactonization and ligand design
Most of the organic molecules used in chemical industry (and their synthetic precursors) contain oxygen atoms in their structure. One of the most convenient methods for the preparation of oxygenated compounds is the ...
Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes
Enzymes are molecules that play a crucial role in many biological and chemical processes. To understand how they work and how to design enzymes with specific functions, it is important to study their molecular structure ...
Rhodium-catalyzed cyclization reactions of 1,5-bisallenes involving alkenes and alkynes: experimental and theoretical studies
The development of novel catalytic methodologies involving the formation of carbon – carbon/heteroatom bonds to produce cyclic systems constitutes a field of great interest in the modern synthetic organic chemistry. Over ...
Elucidating the role of conformational dynamics of Aspergillus niger Monoamine oxidase towards enzymatic chiral amines synthesis
Enzymes have evolved through years until becoming great catalysts that present high selectivity, specificity, and activity. Initially, enzymes were understood as static (bio)molecular structures capable of accelerating ...
Development and application of new methodologies for chemical bonding analysis
In the last decades, electronic structure methods have been crucial for chemists to achieve deeper insight into chemistry itself and to make predictions before performing the actual experiments. The development of computational ...
Synthesis and applications of large supramolecular nanocapsules: matryoshka-type masks, higher fullerene C84 purification and stabilization of metallic clusters and sub-nanoparticles
The development of supramolecular assemblies with big cavities is important to recognize specific guests or infer a chemo- or regioselective chemistry, in analogy to natural enzymes. The objective of this thesis was to ...
Chelation-assisted metal-catalyzed functionalization of strong Csp2-H/Heteroatom bonds: trapping intermediate species and unveiling mechanistic details
The development of new methodologies for the construction of complex molecules is one of the principal objectives in synthetic organic chemistry. Although huge advances have been made on cross-coupling reactions, there is ...
Computational studies of epoxide hydrolase-catalyzed ring-opening reactions
Chiral 1,2-amino alcohols are motifs widely present in different high valuable biologically active compounds. Many synthetic and enzymatic routes have been developed for producing optically active amino alcohols starting ...
Analysis and impact of antibiotics in marine organisms. Laboratory experiments and field studies
Antibiotic residues in the environment are amongst the most concerning micropollutants due to their potential impact on the natural ecosystems and human health. In this thesis, laboratory and field studies were conducted ...
Carboxylic acids as directing groups for intramolecular catalytic oxidation of unactivated C(sp3)-H bonds with bioinspired catalysts
In this thesis we developed a protocol for the intramolecular oxidation of prochiral secondary C-H bonds in which carboxylic acids, acting as directing groups for the oxidant species, promoted a highly site-selective and ...
Bioinspired ligands and model substrates for the mechanistic elucidation of oxygen activation and cross-coupling reactions mediated by first-row transition metals
Nowadays, one of the main goals in organic chemistry and fine industry is the development of new synthetic methodologies for the preparation of life-relevant products in a sustainable manner. The use of first-row ...
Carborane compounds as efficient light-driven in oxidation catalysis
This thesis studies the behavior of different metallacarboranes such as Na[Co(C2B9H11)2] Na[1] and their chlorinated derivatives, Na[3,3’-Co(8-Cl-1,2-C2B9H10)2] Na[Cl2-1] i Na[3,3’-Co(8,9,12-Cl3-1,2-C2B9H8)2] Na[Cl6-1], ...
Aplicación de la técnica GPC al análisis de polímeros de interés industrial
Polymers are one of the most used compounds in the chemical industry because they have application in a wide variety of products for daily use. Polymer preparation and its analysis is a very active field of research in ...
Development of structurally and electronally versatile aminopyridine cobalt complexes for photo-(electro) reduction of water and ketones
The increasing need for more efficient synthetic methods and sustainable processes for fuel and high-value organic molecules production can be seen as one of the major challenging goals for the future. Nature has developed ...
Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces
The use of self-assembly to bring simple building blocks together into complex product, has led to the preparation of an increasing number of sophisticated and functional 3D supramolecular nanocapsules. By understanding ...
