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Zawartość zarchiwizowana w dniu 2024-06-18

Möbius aromaticity: a new Challenge for Computational Chemistry

Cel

The concept of Möbius aromaticity has become a very popular topic in the literature. However, the synthesis of a viable aromatic Möbius system has been a challenge for Chemistry for 40 years. Herges and collaborators finally solved this problem combining a normal planar conjugated structure with a rigid “prefabricated” belt-shaped conjugated segment. After this seminal work more annulenic Möbius aromatic systems have not been reported due to their small cis-trans isomerisation barriers. However, it was proposed that expanded porphyrins with more than four pyrrolic subunits can solve this problem, taking advantage of their conformational flexibility and the number and the nature of substituents on the pyrrolic and meso positions. For instance, it has been shown that the Hückel and Möbius structures can be switched with only small changes in the external conditions (temperature, solvent, pH) of the system or with the metallation of the macrocycle. As one can see, the research of aromatic systems with Möbius topology has just started and there are still lots of aspects and applications to be analyzed. However, before than new Möbius aromatic topologies can be effectively predicted an accurate understanding of the different factors involved in the viability of these systems is required, which is one the main aims of this proposal. As the role of the three determinant factors (aromaticity, strain, metallation) is unclear in advance it is necessary to evaluate them independently using different computational techniques (aromatic criteria, energy decomposition analysis, and reactivity descriptors). In addition, the study of the switches and dynamics of their electronic and photophysical properties in different external conditions, macrocycles, metals, and substituents will be also essential for this project. The final goal of this project will be to use all the theoretical results obtained to design of new viable Möbius aromatic systems.

Dziedzina nauki (EuroSciVoc)

Program(-y)

Temat(-y)

Zaproszenie do składania wniosków

FP7-PEOPLE-2009-RG
Zobacz inne projekty w ramach tego zaproszenia

System finansowania

MC-ERG - European Re-integration Grants (ERG)

Koordynator

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS
Wkład UE
€ 45 000,00
Koszt całkowity
Brak danych