CCMOBIUS

Designing viable Möbius Aromatic Systems using Computational Chemistry

Coordinatore	VRIJE UNIVERSITEIT BRUSSEL    more  Organization address address: PLEINLAAN 2 city: BRUSSEL postcode: 1050 contact info Titolo: Ms. Nome: Maria Cognome: Vereeken Email: send email Telefono: +32 2 6293808 Fax: +32 2 6293640
Nazionalità Coordinatore	Belgium [BE]
Totale costo	164˙300 €
EC contributo	164˙300 €
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-2010-IEF
Funding Scheme	MC-IEF
Anno di inizio	2011
Periodo (anno-mese-giorno)	2011-09-01   -   2013-08-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	VRIJE UNIVERSITEIT BRUSSEL  Organization address address: PLEINLAAN 2 city: BRUSSEL postcode: 1050 contact info Titolo: Ms. Nome: Maria Cognome: Vereeken Email: send email Telefono: +32 2 6293808 Fax: +32 2 6293640	BE (BRUSSEL)	coordinator	164˙300.00

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 Obiettivo del progetto (Objective)

'The concept of Möbius aromaticity, a postulate which states that [4n]annulenes lying in a twisted Möbius strip are aromatic, is fascinating from both theoretical and experimental standpoints. Although this concept was proposed by Heilbronner in 1964, the synthesis of a stable aromatic Möbius system was a challenge during 40 years until 2003. Recently, the expanded porphyrins have emerged as a new class of heteroannulene variants that display a range of interesting electronic and conformational characteristics, including the possibility to switch between Möbius and Hückel topologies with different photophysical properties, applying only small changes in the external conditions (temperature, pH and solvent) or in the structure of the ring (meso-substituent, metal). Despite the numerous applications of such structures, a systematic study on expanded porphyrins has not been made so far. The main aim of this proposal is to design new viable Möbius aromatic compounds from annulenes and expanded porphyrins with applications as non-linear optical materials or molecular transporters. For that purpose, the role of the aromaticity, strain and metallation in the stability of Möbius aromatic compounds and their photophysical properties will be assessed. The comprehensive computational study will deal with the following issues: a) Performance of several density functionals to describe their geometrical, energetic and electrical properties; b) Conformational analysis, classifying the most stable conformers as Hückel, twisted Hückel or Möbius; c) Dynamic switch between Hückel and Möbius topologies, evaluating the solvent and temperature effects; d) Effect of the number and nature of substituents on the pyrrolic and meso position on the viability of Möbius aromatic systems; e) Study of the metal complexes of Möbius-type macrocyclic ligands; f) Molecular dynamics studies of the most appealing Möbius aromatic systems to evaluate their thermodynamic stability; g) NLO properties.'

Introduzione (Teaser)

An EU-funded research project has for the first time described the properties of complex chemical compounds called expanded porphyrins that could be useful as optical materials and molecular switches.