Szczepanik Research Group

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

National Science Centre, Poland, Sonata Bis 11: 2021/42/E/ST4/00332, 2072k PLN ( 2022 - 2028 )
Principal Investigator: Dariusz W. Szczepanik
 
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.
 
 

1. Theoretical study of the ground- and excited-state electronic structure of aromatic molecules with RAHBs.
   
   National Agency for Academic Exchange, Poland: PPN/BEK/2019/1/00219, 177k PLN, PI: D.W. Szczepanik ( 2020 - 2021 ).
2. Theoretical description of multifaceted aromaticity in the ground- and excited-state molecular systems.
   
   European Commission: H2020 MSCA-IF-ST-2017, GA: 797335, 158k EUR / 702k PLN, PI: D.W. Szczepanik ( 2018 - 2020 ).
3. Theoretical description of the quasi-aromatic stabilization effects in metallacycles with different topology.
   
   European Commission: H2020 RIA-INFRAIA-2016-1, GA: 730897 / HPC17158J2, PI: D.W. Szczepanik ( 2016 - 2017 ).
4. The application of the EDDB method in the analysis of structure and reactivity of molecular systems.
   
   National Science Centre, Poland: 2015/17/D/ST4/00558, 187k PLN, PI: D.W. Szczepanik ( 2016 - 2019 ).
5. Probabilistic models of the chemical bond in the function spaces and physical space.
   
   Ministry of Science and Higher Education, Poland: K/DSC/000133+000987+001469, 45k PLN, PI: D.W. Szczepanik ( 2011 - 2013 ).