Universitat de Girona
Now showing items 1-20 of 52
This thesis presents different studies on hydrogen bonds that occur between two molecules. It is because of the biological importance of DNA that the base pairs, and other compounds with similar hydrogen bonds as these ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
Enzymes are the most efficient biocatalysts in Nature. However, biocatalysts in general are not capable of catalyzing reactions for industrial purposes. Hence, biocatalysts need to be engineered by introducing mutations ...
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 ...
Enzymes are sophisticated biomacromolecules whose function is linked to its three-dimensional structure and conformational dynamics. Therefore, the understanding of enzyme conformational dynamics can be exploited to ...
Given the existing problem of Climate Change, we must work towards more environmentally friendly chemical processes that would help us solve it. The thesis focuses on the study of different chemical reactions involved in ...
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 ...
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 ...
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 ...
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 ...
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, ...
Catalytic oxidation reactions of hydrocarbons that occur in the active site of metalloenzymes exhibit high efficiency and exquisite regio- and stereoselectivity under mild experimental conditions. We describe the efficient ...
This thesis focuses in the development and application of new tools for the analysis of the electron distribution in molecules, focusing on the concepts of local spins, and oxidation state. The thesis can be divided into ...
