Now showing items 23-42 of 141

    Carborane compounds as efficient light-driven in oxidation catalysis 

    Guerrero Troyano, Isabel (Date of defense: 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], ...

    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 ...

    Characterization of adsorption processes for the removal of metal ions from waste effluents using biosorbents and graphene-based sorbents. Studies in Batch and in fixed-bed column 

    Ben Amar, Marwa (Date of defense: 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 ...

    Characterization of dissolved organic matter in wastewater using liquid chromatography-high resolution mass spectrometry 

    Verkh, Yaroslav (Date of defense: 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 ...

    Chelation-assisted metal-catalyzed functionalization of strong Csp2-H/Heteroatom bonds: trapping intermediate species and unveiling mechanistic details 

    Capdevila Güell, Lorena (Date of defense: 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 ...

    Cobalt-catalyzed C-H functionalization: from mechanistic studies to synthetic methodologies 

    Planas Fàbrega, Oriol (Date of defense: 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 ...

    Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design 

    Postils Ribó, Verònica (Date of defense: 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, ...

    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 modeling of charge transfer in nucleobase-aromatic amino acid complexes 

    Butchosa Robles, Cristina (Date of defense: 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 ...

    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 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 ...

    Desenvolupament de metodologia analítica per a la determinació de glifosat i adjuvants 

    Corbera Mas, Marta (Date of defense: 2008-02-15)

    El glifosat és un herbicida no selectiu àmpliament utilitzat en cultius agrícoles i zones no agrícoles que requereixen un control de la vegetació. Tot i la baixa toxicitat del glifosat en si mateix, la seva aplicació es ...

    Desenvolupament de metodologia analítica per al seguiment d'herbicides fenoxiacètics i cafeïna en el medi ambient 

    Moret Solà, Sònia (Date of defense: 2006-12-15)

    El control d'herbicides i altres anàlits orgànics presents en el medi ambient constitueix una pràctica habitual en els laboratoris des de l'establiment de legislacions que limiten la seva concentració. Per aquesta raó, cal ...

    Desenvolupament de mètodes de determinació de compostos fenòlics en aigües i sòls. Caracterització dels processos d'adsorció en diferents tipus de sòls. 

    Sirvent Masias, Gemma (Date of defense: 2005-04-22)

    El desenvolupament de mètodes d'anàlisi de compostos fenòlics és una pràctica habitual en molts laboratoris des de l'establiment de mesures legislatives de control de les concentracions d'aquestes substàncies en el medi ...

    Desenvolupament de mètodes de preconcentració emprant membranes líquides suportades i extracció en fase sòlida per a la determinació de l'herbicida glifosat i el seu metabòlit AMPA en aigües naturals 

    Rios Losada, Carolina (Date of defense: 2004-04-16)

    El glifosat, N-(fosfonometil) glicina, és un dels herbicides més utilitzats arreu del món a causa de la seva baixa toxicitat i al seu ampli espectre d'aplicació. A conseqüència del gran ús que se'n fa, és necessari ...

    Desenvolupament, implementació i aplicació de nova metodologia pel càlcul de la contribució vibracional a les propietats elèctriques: contribucions de relaxació nuclear i curvatura 

    Luis Luis, Josep Maria (Date of defense: 1999-06-28)

    The vibrational contribution to nonlinear optics (NLO) properties is the mean goal of study of this Thesis. The vibrational contribution can be split in the nuclear relaxation contribution and the curvature contribution. ...