Analysis of cooperation and electron delocalization in intermolecular hydrogen bonds 

    Guillaumes Domènech, Laia (Date of defense: 2015-06-15)

    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 ...

    Bioinspired iron models: from diiron complexes to supramolecular functionalized metallocavitands 

    Vidal Sánchez, Diego (Date of defense: 2019-07-24)

    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 ...

    Bioinspired ligands and model substrates for the mechanistic elucidation of oxygen activation and cross-coupling reactions mediated by first-row transition metals 

    Magallón Gubau, Carla (Date of defense: 2022-05-16)

    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 ...

    Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species 

    Dantignana, Valeria (Date of defense: 2020-12-03)

    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 ...

    Carboxylic acids as directing groups for intramolecular catalytic oxidation of unactivated C(sp3)-H bonds with bioinspired catalysts 

    Cianfanelli, Marco (Date of defense: 2021-12-03)

    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 ...

    Computational exploration and design of HHDH variants with novel synthetically useful functionalities 

    Estévez-Gay, Miquel (Date of defense: 2023-07-07)

    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 mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals 

    Roldán Gómez, Steven (Date of defense: 2020-01-14)

    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 ...

    Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes 

    Calvó-Tusell, Carla (Date of defense: 2023-06-02)

    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 ...

    Computational studies of enzymatic and biomimetic catalysts 

    Romero Rivera, Adrian (Date of defense: 2018-12-18)

    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 ...

    Computational studies of epoxide hydrolase-catalyzed ring-opening reactions 

    Serrano Hervás, Eila (Date of defense: 2022-07-20)

    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 ...

    Computational studies of the conformational landscape of allosteric and enantioselective enzymes 

    María Solano, Miguel Ángel (Date of defense: 2021-02-12)

    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 ...

    Computational studies oriented towards the development of a greener chemistry 

    Luque Urrutia, Jesús Antonio (Date of defense: 2021-03-26)

    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 ...

    Computational study of nuclear magnetic shielding constants 

    Castro Aguilera, Abril Carolina (Date of defense: 2017-11-17)

    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 ...

    Cyclization reactions for the functionalization of fullerenes: experimental and theoretical studies 

    Artigas Ruf, Albert (Date of defense: 2020-01-31)

    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 to the rescue of transition-metal chemistry 

    Martins, Frederico F. (Date of defense: 2023-10-09)

    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 ...

    Development and application of new methodologies for chemical bonding analysis 

    Gimferrer Andrés, Martí (Date of defense: 2023-03-27)

    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 ...

    Development of flexible cavitand receptors based on calix[5]arene. Rational design, synthesis and study of their properties 

    Álvarez Yebra, Rubén (Date of defense: 2023-11-07)

    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, ...

    Development of highly structured non-heme iron catalysts for selective C-H group oxidations 

    Canta i Roldós, Mercè (Date of defense: 2014-07-29)

    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 ...

    Development of new tools for local electron distribution analysis 

    Ramos Cordoba, Eloy (Date of defense: 2014-04-11)

    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 ...

    Development of structurally and electronally versatile aminopyridine cobalt complexes for photo-(electro) reduction of water and ketones 

    Call Quintana, Arnau (Date of defense: 2016-12-13)

    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 ...