Institut de Química Computacional i Catàlisi (2013- ): Recent submissions
Now showing items 21-40 of 51
Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces
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 ...
Enzymatic and bioinspired iron oxidation chemistry: a computational study
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 ...
Computational studies oriented towards the development of a greener chemistry
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 studies of the conformational landscape of allosteric and enantioselective enzymes
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 ...
Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species
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 mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals
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 ...
First row transition metal carbenes: from supporting ligands to organic reactive fragments
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. ...
Cyclization reactions for the functionalization of fullerenes: experimental and theoretical studies
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 ...
Bioinspired iron models: from diiron complexes to supramolecular functionalized metallocavitands
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 ...
Rational design of bioinspired iron and manganese catalysts for the effective and selective epoxidation of alkenes and oxidation of alkanes
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- ...
Computational studies of enzymatic and biomimetic catalysts
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 ...
Gold complexes for homogeneous cross-coupling catalysis and migratory insertion reactions
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 ...
New challenges in Rh(I)-catalysed [2+2+2] cycloaddition reactions
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
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
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
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 ...
Nous formats en la comunicació de la química. Explorant el seu paper en el foment de la cultura i les vocacions científiques
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 ...
Reaction mechanisms involved in cross coupling processes catalysed by copper and nickel
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 carbocyclisations of polyunsaturated hydrazones catalysed by rhodium(I)
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 ...
Reactivity of fullerenes, endohedral metallofullerenes, and nanotubes, and their possible application in solar energy conversion
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 ...
