Now showing items 21-40 of 46

    Electronic structure, chemical bonding, and electronic delocalization of organic and inorganic systems with three-dimensional or excited state aromaticity 

    El Bakouri El Farri, Ouissam (Date of defense: 2017-11-22)

    Aromaticity is a key concept in chemistry, used by chemists to explain the structure, stability, and reactivity of many compounds. Aromatic compounds are present in industrial processes as well as in living systems. ...

    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 ...

    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 ...

    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. ...

    Gold complexes based on (N,C) and (N,C,C) chelating ligands: ligand design and reactivity studies in cross-coupling catalysis 

    Font Rubio, Pau (Date of defense: 2023-10-06)

    Homogeneous reactions catalyzed by gold have mainly been developed in the past two decades, stemming from the proneness of Au(I) and Au(III) complexes to coordinate and activate carbon-carbon multiple bonds towards a ...

    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 ...

    Highly enantioselective epoxidation with hydrogen peroxide and biologically inspired iron and manganese catalysts 

    Cussó Forest, Olaf (Date of defense: 2016-06-20)

    Asymmetric epoxidation is one of the most important reactions in synthetic organic chemistry, because chiral epoxides act as versatile electrophiles which can be converted in a number of interesting and useful chiral ...

    Implementing amino acids in manganese-catalyzed biologically inspired oxidations: g-lactonization and ligand design 

    Vicens Serra, Laia (Date of defense: 2023-07-18)

    Most of the organic molecules used in chemical industry (and their synthetic precursors) contain oxygen atoms in their structure. One of the most convenient methods for the preparation of oxygenated compounds is the ...

    Iron and iridium molecular complex for water oxidation catalysis 

    Codolà Duch, Zoel (Date of defense: 2014-07-11)

    Harness light from the sun is one of the 21st century’s major goals towards the substitution of fossil fuels for a renewable source of energy. Sustainable production of highly energetic molecules using sunlight as energy ...

    Model aryl halide macrocyclic substrates for the elucidation of coinage metal catalysed cross-coupling reaction mechanism 

    Font Molins, Marc (Date of defense: 2015-02-13)

    Aryl-Cu(III) species have been often implicated as the intermediate species that operate Ullmann-type couplings. However, such species have long remained elusive and the fundamental pathways that govern Ullmann-type ...

    Multiscalar strategies for the characterization of engineered P450 enzymes 

    Soler i Parpal, Jordi (Date of defense: 2023-09-19)

    Enzymes are a type of proteins that help chemical reactions happen faster in living organisms. Scientists have been able to modify these enzymes using a technique called protein engineering, which allowed to increase the ...

    New carbocyclisations of polyunsaturated hydrazones catalysed by rhodium(I) 

    Torres Antón, Òscar (Date of defense: 2017-02-24)

    Some of the most powerful methods for synthesizing complex organic molecules with high levels of chemo-, diastereo- and enantioselectivity rely on metal carbene chemistry. These compounds are versatile reaction intermediates ...

    New challenges in Rh(I)-catalysed [2+2+2] cycloaddition reactions 

    Fernández Wang, Martí (Date of defense: 2017-07-20)

    This doctoral thesis studies the involvement of challenging unsaturated substrates in the transition-metal catalysed [2+2+2] cycloaddition reaction, as well as new catalytic systems for the reaction. First, Morita-Baylis-Hillman ...

    Nous formats en la comunicació de la química. Explorant el seu paper en el foment de la cultura i les vocacions científiques 

    Vieta i Corcoy, Pep Anton (Date of defense: 2017-02-07)

    Throughout this thesis I was involved in different science communication projects where research and innovation have been applied to improve existing proposals and exploring new formats without forget the evaluation of the ...

    On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers 

    El Hamdi Lahfid, Majid (Date of defense: 2013-10-15)

    Structural isomers are molecules that have the same number and type of atoms but arranged in different manner. The isomerization energy is the energy difference between two isomers, i.e. the energy cost corresponding to ...

    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- ...

    Reaction mechanisms involved in cross coupling processes catalysed by copper and nickel 

    Rovira Coll, Mireia (Date of defense: 2017-03-10)

    Organometallic aryl-CuIII species have been proposed as key intermediates in Ullmann-type reactions. However, such species have long remained elusive and mechanistic investigations of a plausible catalytic cycle remained ...

    Reactivity of fullerenes, endohedral metallofullerenes, and nanotubes, and their possible application in solar energy conversion 

    Martínez López, Juan Pablo (Date of defense: 2016-11-18)

    The physical and chemical properties of fullerenes and nanotubes can be conveniently tuned by the attachment of different functional groups to them. Therefore, the systematic understanding of different problems such as ...

    Rhodium-catalysed [2+2+2] cycloaddition reactions for the preparation of highly functionalised cyclic compounds 

    Cassú Ponsatí, Daniel (Date of defense: 2018-04-20)

    Transition metal-catalysed [2+2+2] cycloaddition reactions involving unsaturated substrates represent one of the most elegant methods in organic chemistry to prepare functionalised cyclic compound. This doctoral thesis is ...

    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 ...