Institut de Química Computacional i Catàlisi (2013- ): Recent submissions
Now showing items 1-20 of 51
Development of novel computational protocols for the design of efficient enzymes
ENG- Enzymes are natural catalysts that speed up biochemical reactions efficiently, but their use in industry is often limited because they are usually specific to certain substances and reactions. Changing enzymes to work ...
Exploring the reactivity of in situ generated metal vinylcarbenes
One of the primary objectives in organic synthesis is to devise novel methods for converting simple and readily available compounds into more complex and functionalized structures. In this regard, transition metal-catalyzed ...
Applications of supramolecular nanocapsules: regioselective functionalization of fullerenes and molecular recognition of endohedral metallofullerenes
Since the discovery of fullerenes and endohedral metallofullerenes (EMFs), these spheroidal carbon cages have attracted the attention of the scientific community due to their exceptional electronic and physicochemical ...
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, ...
Density functional theory to the rescue of transition-metal chemistry
Density functional theory (DFT) was postulated almost 60 years ago and equipped chemists with a powerful framework to simulate, in silico, the behavior of chemical systems. Despite its widespread utility, DFT methods have ...
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 exploration and design of HHDH variants with novel synthetically useful functionalities
Enzymes are the best catalysts. They are the main catalysts in cells and have been exposed to millions of years of natural evolution by including random mutations in their sequence and posterior selection. Some enzymes ...
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 ...
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 ...
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 ...
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 ...
