Mostrando ítems 17-36 de 142
Serrano Plana, Joan (Fecha de defensa: 2016-07-26)
The oxidation of hydrocarbons is one of the most important processes in the chemical industry, and it is often related to highly toxic reagents that generate a big amount of undesired residues. In sharp contrast, oxygenase ...
Gómez Martín, Laura (Fecha de defensa: 2010-06-04)
La gran eficiència, selectivitat i les condicions suaus exhibides per les reaccions que tenen lloc al centre actiu de les metal·looxigenases són la font d'inspiració per la present dissertació. Amb l'objectiu de dissenyar ...
Vidal Sánchez, Diego (Fecha de defensa: 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 ...
Magallón Gubau, Carla (Fecha de defensa: 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 ...
Dantignana, Valeria (Fecha de defensa: 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 ...
Prat Casellas, Irene (Fecha de defensa: 2013-06-14)
The functionalization of hydrocarbons in a sustainable manner is one of the main challenges for chemists. Their abundance in nature as natural gas or crude oil makes them the most convenient chemical feedstock. The oxidation ...
Guerrero Troyano, Isabel (Fecha de defensa: 2022-03-13)
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], ...
Cianfanelli, Marco (Fecha de defensa: 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 ...
Ben Amar, Marwa (Fecha de defensa: 2021-10-22)
Wastewater discharged from industrial and agricultural activities contains relatively large amounts of toxic metal ions, especially including Cd(II), Cu(II), Pb (II), and Cr(VI). The removal of these pollutants is of ...
Verkh, Yaroslav (Fecha de defensa: 2019-01-28)
Individual hazardous chemicals and substance mixtures with synergistic toxicity ef-fects occur in the dissolved organic matter (DOM) of wastewater and negatively im-pact human health. Yet a large number of chemicals and ...
Capdevila Güell, Lorena (Fecha de defensa: 2022-07-22)
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 ...
Planas Fàbrega, Oriol (Fecha de defensa: 2018-02-23)
This Ph.D. dissertation describes the synthesis and characterization of bench-top stable aryl-Co(III) organometallic species using commercially available cobalt(II) salts and a macrocyclic model substrate. Special attention ...
Postils Ribó, Verònica (Fecha de defensa: 2018-05-07)
In this thesis, the three constituent areas of chemistry (in agreement with Jensen's quotation in his "Introduction to Computational Chemistry" book), which are construction, transformation, and properties of molecules, ...
Roldán Gómez, Steven (Fecha de defensa: 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 ...
Butchosa Robles, Cristina (Fecha de defensa: 2012-06-22)
The present thesis models nucleobase-amino acid charge transfer reactions, which can serve as base for future computational investigations of charge transfer processes in DNA-protein systems. Guanine and adenine charge ...
Calvó-Tusell, Carla (Fecha de defensa: 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 ...
Serrano Hervás, Eila (Fecha de defensa: 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 ...
María Solano, Miguel Ángel (Fecha de defensa: 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 ...
Luque Urrutia, Jesús Antonio (Fecha de defensa: 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 ...
Castro Aguilera, Abril Carolina (Fecha de defensa: 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 ...