Now showing items 21-40 of 46

    Gold complexes for homogeneous cross-coupling catalysis and migratory insertion reactions 

    Serra Parareda, Jordi (Date of defense: 2018-06-21)

    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 ...

    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 ...

    Rational design of bioinspired iron and manganese catalysts for the effective and selective epoxidation of alkenes and oxidation of alkanes 

    Clarasó Petit, Carlota (Date of defense: 2019-02-08)

    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- ...

    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 ...

    First row transition metal carbenes: from supporting ligands to organic reactive fragments 

    Rodríguez Serrat, Mònica (Date of defense: 2019-09-27)

    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. ...

    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 ...

    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 ...

    Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces 

    Fuertes Espinosa, Carles (Date of defense: 2020-07-23)

    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 ...

    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 ...

    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 ...

    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 ...

    Enzymatic and bioinspired iron oxidation chemistry: a computational study 

    D'Amore, Lorenzo (Date of defense: 2021-12-10)

    The oxidative activation of C(sp3)–H bonds under ambient conditions represents a challenge to modern chemistry, nevertheless it is commonly operated in Nature by various oxygenases in key metabolic transformation and ...

    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 ...

    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 ...

    Synthesis and applications of large supramolecular nanocapsules: matryoshka-type masks, higher fullerene C84 purification and stabilization of metallic clusters and sub-nanoparticles 

    Ubasart Clarà, Ernest (Date of defense: 2022-10-28)

    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 ...

    Elucidating the role of conformational dynamics of Aspergillus niger Monoamine oxidase towards enzymatic chiral amines synthesis 

    Curado Carballada, Christian (Date of defense: 2023-03-13)

    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 

    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 ...

    Rhodium-catalyzed cyclization reactions of 1,5-bisallenes involving alkenes and alkynes: experimental and theoretical studies 

    Vila Vadrí, Jordi (Date of defense: 2023-04-21)

    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 ...

    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 ...