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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.

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

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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