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MulArEffect SIGNED

Theoretical description of the multifaceted aromaticity and resonance effects in the ground- and excited-state molecular systems

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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 MulArEffect project word cloud

Explore the words cloud of the MulArEffect project. It provides you a very rough idea of what is the project "MulArEffect" about.

independence    applicability    catalysts    supramolecular    physicochemical    bio    spin    drug    aromatics    eddb    first    biology    power    understand    catalysis    methodological    size    serious    fragments    instrumental    collaborative    perspective    mistiness    description    aromaticity    structure    chemical    flaws    relatively    stabilization    global    reactivity    professional    cuts    complexity    understated    aromatic    molecules    organic    functional    photochemistry    network    chemists    agility    multifaceted    interpretative    macrocycles    reasonable    assemblies    eye    effect    discovery    regarding    phenomena    qualitative    rationalize    gain    quantification    bearing    dramatically    electronics    provides    molecular    countless    chemistry    local    species    resonance    bond    predictive    nanoscopic    back    experimental    transistors    mechanisms    materials    acquire    computational    position    maturity    full    view    bird    insights    suffer    enzyme   

Project "MulArEffect" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITAT DE GIRONA 

Organization address
address: PLACA SANT DOMENEC 3
city: GIRONA
postcode: 17004
website: www.udg.es

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Spain [ES]
 Total cost 158˙121 €
 EC max contribution 158˙121 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2017
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2018
 Duration (year-month-day) from 2018-10-01   to  2020-09-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITAT DE GIRONA ES (GIRONA) coordinator 158˙121.00

Map

 Project objective

Aromaticity and bond resonance are the key concepts in chemistry that rationalize the structure and reactivity of countless number of chemical species. Qualitative assessment of aromaticity and the resonance stabilization effects is crucial for understanding different phenomena in photochemistry, catalysis, organic electronics, supramolecular chemistry, molecular biology etc. However, the real predictive power of these concepts is still dramatically understated, since many of the currently used methods of aromaticity quantification suffer from serious methodological flaws, interpretative mistiness, and computational complexity, which cuts back their applicability to relatively simple molecules. Assessment of aromatic stabilization within the large-scale perspective regarding macrocycles, (bio)catalysts, functional materials, etc., is still a challenge for both experimental and computational chemists. The long-term goal of this project is to understand how aromaticity and different resonance effects determine the physicochemical properties in such systems. In the first goal of this proposal, we aim to develop a novel computational method called EDDB that provides both a detailed description of local aromaticity of selected molecular fragments as well as the bird's-eye view on the global aromaticity of nanoscopic-size molecules and assemblies at a reasonable computational cost. The second research goal of the proposal is to use the EDDB method to gain insights into the mechanisms of the resonance-driven phenomena in the multifaceted aromatics that are instrumental in the design of new catalysts, spin-bearing materials, organic field-effect transistors, etc. Applications in the field of enzyme design and drug discovery are also expected in the long-term. After the execution of this project, the applicant will acquire a wider perspective on the field, strongly enhance his collaborative network agility, and reach a position of full independence and professional maturity.

 Publications

year authors and title journal last update
List of publications.
2019 Dariusz W. Szczepanik, Miquel Solà
Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?
published pages: 219-227, ISSN: 2191-1363, DOI: 10.1002/open.201900014
ChemistryOpen 8/2 2019-08-07

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