The information-entropy origins of chemical aromaticity: theory and applications

Funding: National Science Centre, Poland (Sonata Bis 11 programme)
Grant agreement: 2021/42/E/ST4/00332
Principal investigator: Dariusz W. Szczepanik
Duration: 72 months ( 2022 - 2028 )
Budget: 2 072 000 PLN
Link: https://projekty.ncn.gov.pl/en/index.php?projekt_id=526026

Abstract:
The core objective of the project is to decipher information contained in the ground-state wavefunctions of selected topologically diversified aromatic molecules and underlying their unique physico-chemical properties, and to progress toward understanding of the first-principle rules that determine evolution of this information in the lowest-lying excited states, under the influ-ence of external magnetic field as well as along chemical reactions. Verification of the project hy-potheses requires cross-disciplinary approaches, using knowledge from mathematics, information theory, theoretical and computational chemistry, and materials science, which makes it a truly excit-ing multidisciplinary challenge. The project will deliver an original method that holds the promise to open new directions in the field of molecular aromaticity as well as tools and research-based knowledge that could support the design and synthesis of novel conjugated materials for artificial photosynthesis and photoinduced electron transfer, molecular photovoltaics, porphyrinoids with resonance-driven optical-mechanistic switches for nanoscience, nanotechnology and biomedicine, and many others. Validation of the proposed maximum resonance-entropy principle for conjugated systems would have potentially far-reaching implications for predictive computational chemistry as well as organic chemistry in general. A tangible result of the research project will be new software, a website dedicated exclusively to the project outcomes, and scientific open-access papers pub-lished in reputed journals from the ISI Master Journal List.

Research tasks:
1. From Ψ to PSI : encoding the information and implementing the code.
2. Seeing is believing: aromaticity hidden in the nc-AFM images.
3. Electrons move in mysterious (path)ways: delocalization vs magnetically-induced ring current.
4. Entropic Occam's razor: in search of the maximum information principle for electronic excitations in aromatic species.
5. Turn back toward the light: a resonance-entropy perspective on the (reverse) intersystem crossing in TADF materials.
6. Aromaticity at all costs: a rationale for singlet fission chromophore design.
 
 

Theoretical study of the ground- and excited-state electronic structure of aromatic molecules with RAHBs
Funding: National Agency for Academic Exchange, Poland (Bekker programme)
Grant agreement: PPN/BEK/2019/1/00219
Principal investigator: Dariusz W. Szczepanik
Duration: 24 months ( 2020 - 2021 )
Budget: 177 000 PLN

Theoretical description of multifaceted aromaticity in the ground- and excited-state molecular systems
Funding: European Commission (H2020 MSCA-IF-ST-2017)
Grant agreement: 797335
Principal investigator: Dariusz W. Szczepanik
Duration: 24 months ( 2018 - 2020 )
Budget: 158 000 EUR
DOI: 10.3030/797335

Theoretical description of the quasi-aromatic stabilization effects in metallacycles with different topology
Funding: European Commission (H2020 RIA-INFRAIA-2016-1)
Grant agreement: 730897 (HPC17158J2)
Principal investigator: Dariusz W. Szczepanik
Duration: 3 months ( 2016 - 2017 )

The application of the EDDB method in the analysis of structure and reactivity of molecular systems
Funding: National Science Centre, Poland (Sonata 9 programme)
Grant agreement: 2015/17/D/ST4/00558
Principal investigator: Dariusz W. Szczepanik
Duration: 36 months ( 2016 - 2019 )
Budget: 187 000 PLN
Link: https://projekty.ncn.gov.pl/en/index.php?projekt_id=288728

Probabilistic models of the chemical bond in the function spaces and physical space
Funding: Ministry of Science and Higher Education, Poland
Grant agreement: K/DSC/000133+000987+001469
Principal investigator: Dariusz W. Szczepanik
Duration: 36 months ( 2011 - 2013 )
Budget: 45 000 PLN