MA:CCC

Möbius aromaticity: a new Challenge for Computational Chemistry

 Coordinatore AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS 

 Organization address address: CALLE SERRANO 117
city: MADRID
postcode: 28006

contact info
Titolo: Mr.
Nome: Carlos Manuel
Cognome: Abad Ruiz
Email: send email
Telefono: +34 91 566 8852
Fax: +34 91 566 89 13

 Nazionalità Coordinatore Spain [ES]
 Totale costo 45˙000 €
 EC contributo 45˙000 €
 Programma FP7-PEOPLE
Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
 Code Call FP7-PEOPLE-2009-RG
 Funding Scheme MC-ERG
 Anno di inizio 2009
 Periodo (anno-mese-giorno) 2009-10-01   -   2012-09-30

 Partecipanti

# participant  country  role  EC contrib. [€] 
1    AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS

 Organization address address: CALLE SERRANO 117
city: MADRID
postcode: 28006

contact info
Titolo: Mr.
Nome: Carlos Manuel
Cognome: Abad Ruiz
Email: send email
Telefono: +34 91 566 8852
Fax: +34 91 566 89 13

ES (MADRID) coordinator 45˙000.00

Mappa


 Word cloud

Esplora la "nuvola delle parole (Word Cloud) per avere un'idea di massima del progetto.

   small    ouml    aromatic    pyrrolic    conjugated    aromaticity    problem    external    bius    substituents    metallation   

 Obiettivo del progetto (Objective)

'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.'

Altri progetti dello stesso programma (FP7-PEOPLE)

DENGUE VIRUS CAPSID (2009)

The role of lipid membranes in dengue virus assembly

Read More  

URBANSELF (2011)

"A North-South-Network on Urban Self-Organisation and Public Life in Europe, India and China"

Read More  

TAENIANTS (2009)

A new approach to the ecology of eusocial insects: The Allee Effects in native and invasive ant species

Read More