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 ...

    Structure and hydrogen dynamic behavior in proton sponge cations and organometallic complexes 

    Horbatenko, Yevhen (Date of defense: 2013-12-13)

    This thesis focuses on the study of hydrogen dynamic behavior in a series of proton sponge cations as well as in bis(silyl)hydride organometallic complexes. To understand the dynamic behavior, a new tool, i.e. the ...

    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 ...

    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 ...

    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 ...

    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 ...

    Synthesis of molecular nanocapsules for supramolecular host-guest chemistry and enzyme-like catalysis 

    García Simón, Cristina (Date of defense: 2015-04-10)

    Coordination-driven self-assembly has led to the realization of an increasing number of elegant and sophisticated functional structures, the structural complexity of which would be difficult to achieve using conventional ...

    Structure and reactivity of endohedral (metallo)fullerenes 

    García Borràs, Marc (Date of defense: 2015-05-29)

    It all started in 1985, when Kroto, Smalley and Curl discovered by serendipity a new carbon allotrope. They synthesized for the first time the C60 molecule, and named it as ”Buckminsterfullerene”, because of the similarity ...

    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 ...

    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 ...

    Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts 

    Acuña-Parés, Ferran (Date of defense: 2016-07-20)

    One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. The molecular hydrogen ...

    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 ...

    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 ...

    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 ...

    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 ...

    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 ...

    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 ...

    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 ...

    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. ...

    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 ...