Institut de Química Computacional i Catàlisi (2013- ): Envíos recientes
Mostrando ítems 41-52 de 52
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 ...
Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts
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 ...
Highly enantioselective epoxidation with hydrogen peroxide and biologically inspired iron and manganese catalysts
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 ...
Structure and reactivity of endohedral (metallo)fullerenes
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
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 ...
Synthesis of molecular nanocapsules for supramolecular host-guest chemistry and enzyme-like catalysis
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 ...
Model aryl halide macrocyclic substrates for the elucidation of coinage metal catalysed cross-coupling reaction mechanism
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 ...
Iron and iridium molecular complex for water oxidation catalysis
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
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 ...
Development of new tools for local electron distribution analysis
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 ...
Structure and hydrogen dynamic behavior in proton sponge cations and organometallic complexes
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 ...
On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers
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 ...
