Àrea de contingut
Universitat de Girona
Browsing Institut de Química Computacional i Catàlisi (2013- ) by Subject "547"
Now showing items 1-10 of 10
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 ...
Development of flexible cavitand receptors based on calix[5]arene. Rational design, synthesis and study of their properties
Cavitands are macromolecules with a permanent cavity where smaller molecules or ions can be accommodated. The hydrophobic cavity of these supramolecules allows the binding of other molecules though non-covalent interactions, ...
DFT calculations towards predictive organo/organometallic chemistry
ENG- In the early 20th century, the development of quantum mechanics laid the groundwork for analysing the mechanisms underlying chemical processes. Today, studying the mechanism of a reaction allows for intervention in ...
Exploring the reactivity of in situ generated metal vinylcarbenes
One of the primary objectives in organic synthesis is to devise novel methods for converting simple and readily available compounds into more complex and functionalized structures. In this regard, transition metal-catalyzed ...
Exploring the use of Rh-catalyzed cyclization reactions for the functionalization of fullerenes
ENG- Fullerenes are spherical carbon allotropes formed by an even number of carbon atoms organized in twelve pentagons and a variable number of hexagons, being C60 and C70 the two most widely known fullerenes of this family ...
Functional cavitands as artificial enzymes: bridging computational and synthetic strategies for supramolecular catalysis and beyond
ENG- To address the limitations hindering the broader adoption of functional and expanded cavitands, this thesis combines computational studies, synthetic refinement, and novel application-driven design strategies. A central ...
Getting insight into C-H functionalization and cross-coupling reactions mediated by nickel and other first-row transition metals
ENG- Unfortunately, the implementation of first-row transition metals in catalysis presents certain challenges. Often, the high complexity of reaction mechanisms, as well as the difficulty in studying key intermediates due ...
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 ...
Rational design of tryptophan synthases through conformation and correlation-based allosteric networks
ENG- Enzymes are remarkable biological catalysts that operate under mild conditions with high specificity and efficiency. The improvement of enzyme performance is often achieved through experimental methods like Directed ...
Rhodium-catalyzed cyclization reactions of 1,5-bisallenes involving alkenes and alkynes: experimental and theoretical studies
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 ...
