aromaticity.eu

Szczepanik Research Group

K. Guminski Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University in Cracov
Gronostajowa 2, 30-387 Krakow, Poland
E-mail: dariusz.szczepanik@uj.edu.pl

  Selected Covers

         

  Recent Papers

  1. Does φ-Aromaticity really exist in prismatic {Bi6}-based clusters?
    D.W. Szczepanik (), M. Solà ()
    ChemRXiv  (2025) DOI: 10.26434/chemrxiv-2023-dkvdg-v2.   URL 

  2. Decoding aromaticity in the [24]paracyclophanetetraene anions.
    P. Wieczorkiewicz, M. Dratwinski, J. Zams, O.E. Bakouri, H. Szatylowicz, M. Solà, M. Andrzejak, D.W. Szczepanik ()
    ChemRXiv  (2025) DOI: 10.26434/chemrxiv-2024-5cc4t.   URL 

  3. Molecular aromaticity: a quantum phenomenon.
    M. Solà (), D.W. Szczepanik ()
    Pure and Applied Chemistry  (2025) accepted. DOI: 10.1515/pac-2025-0465.   URL     URL  

  4. Local aromatic ring cleaves the global aromatic ring in hexaphyrin(2.1.2.1.2.1).
    X. Lv, Y. Dong, H. Huang (), D.W. Szczepanik, N. Aratani, T. Ikeue, F. Chen, T. Zhang, F. Qiu (), T. Teranishi (), S. Xue ().
    Chinese Chemical Letters  36 (2025) 110435.. DOI: 10.1016/j.cclet.2024.110435.   URL 

  5. Reply to the 'Comment on "Designing potentially singlet fission materials with an anti-Kasha behaviour"...'.
    R. Pino-Rios (), R. Baez-Grez, D.W. Szczepanik, M. Solà ()
    Physical Chemistry Chemical Physics  27 (2025) accepted. DOI: 10.1039/D4CP04691A.   URL 

  6. Annulated 1,4-disilabenzene-1,4-diide and dihydrogen splitting.
    F. Ebeler, Y. Vishnevskiy, B. Neumann, H.-G. Stammler, D.W. Szczepanik, R. Ghadwal ()
    Journal of the American Chemical Society  146 (2024) 30584−30595. DOI: 10.1021/jacs.4c12127.   URL 

  7. From (sub)porphyrins to (sub)phthalocyanines: aromaticity signatures in the UV-Vis absorption spectra.
    S. Escayola, J. Labella, D.W. Szczepanik, A. Poater, T. Torres, M. Solà (), E. Matito ().
    Inorganic Chemistry  63 (2024) 18251−18262. DOI: 10.1021/acs.inorgchem.4c03139.   URL 

  8. Designing potentially singlet fission materials with an anti-Kasha behaviour.
    R. Pino-Rios, R. Baez-Grez, D.W. Szczepanik, M. Solà ().
    Physical Chemistry Chemical Physics  26 (2024) 15386−15392. DOI: 10.1039/D4CP01284D.   URL 

  9. [K2(Bi@Pd12@Bi20)]4-: An endohedral inorganic fullerene with spherical aromaticity.
    C. Shu, D.W. Szczepanik, A. Munoz-Castro, M. Solà, Z.-M. Sun ().
    Journal of the American Chemical Society  146 (2024) 14166−14173. DOI: 10.1021/jacs.4c03024.   URL 

  10. Metalla-Carbaporphyrinoids Consisting of an Acyclic N-Confused Tetrapyrrole Analogue Served as Stable Near-Infrared-II Dyes.
    B. Basumatary, H. Tsuruda, D.W. Szczepanik, J. Lee, J. Ryu, S. Mori, K. Yamagata, T. Tanaka, A. Muranaka, M. Uchiyama, J. Kim (), M. Ishida (), H. Furuta ().
    Angewandte Chemie International Edition  63 (2024) e202405059. DOI: 10.1002/anie.202405059.   URL 

  11. A simple triangular multi-redox pseudo-[6]oxocarbon capable of accepting up to six electrons.
    P. Pakulski (), M. Magott, S. Chorazy, M. Sarewicz ,M. Srebro-Hooper, D. Tabor, L. Lapok. D.W. Szczepanik, S. Demir, D. Pinkowicz ()
    Chem  10 (2024) 971−997. DOI: 10.1016/J.CHEMPR.2023.12.024.   URL 

  12. Anomeric-Schleyer hyperconjugative interaction as a convenient avenue for aromaticity enhancement of phospholes.
    H. Saeidian (), S.M.M. Asadabad, D.W. Szczepanik, N.J.M. Al-Juaifari, Z. Mirjafary, A.H. Abdulzahra
    International Journal of Quantum Chemistry  (2024) e27271. DOI: 10.1002/qua.27271.   URL 

  13. The curious case of the crystalline tri-thorium cluster: cyclic delocalization without aromatic stabilization?
    D.W. Szczepanik ()
    RSC Advances  13 (2023) 34224−34229. DOI: 10.1039/D3RA06603G.   URL 

  14. Redox activity of IrIII complexes with multidentate ligands based on dipyrido-annulated N-heterocyclic carbenes: access to high valent and high spin state with carbon donors.
    K. Nakanishi, L.I. Lugo-Fuentes, J. Manabe, S. Kikkawa, S. Yamazoe, K. Komaguchi, S. Kume, D.W. Szczepanik, M. Solà, J.O.C. Jimenez-Halla, S. Nishihara, K. Kubo, Y. Yamamoto, M. Nakamoto, T. Mizuta, R. Shang ()
    Chemistry - A European Journal  29 (2023) e202302303. DOI: 10.1002/CHEM.202302303.   URL 

  15. Isolation of an annulated 1,4-distibabenzene diradicaloid.
    H. Steffenfauseweh, D. Rottschäfer, Y.V. Vishnevskiy, B. Neumann, H.G. Stammler, D.W. Szczepanik, R.S. Ghadwal ()
    Angewandte Chemie International Edition  62 (2023) e202216003. DOI: 10.1002/anie.202216003.   URL 

  16. Cibalackrot-type compounds: stable singlet fission materials with aromatic ground state and excited state.
    W. Zeng, D.W. Szczepanik, H. Bronstein ()
    Journal of Physical Organic Chemistry  36 (2023) e4441. DOI: 10.1002/POC.4441.   URL 

  17. Bonding in a crystalline tri-thorium cluster: not σ-aromatic but still unique. ( Hot Paper! )
    D.W. Szczepanik ()
    Angewandte Chemie International Edition 61 (2022) e202204337. DOI: 10.1002/anie.202204337.   URL     URL  
    Angewandte Chemie 61 (2022) e202204337. DOI: 10.1002/anie.202204337.   URL 
    Angewandte Chemie International Edition 61 (2022) e202206632. DOI: 10.1002/anie.202206632.   URL 

  18. Three-dimensional fully π-conjugated macrocycles: When classically 3D-aromatic and when 2D-aromatic-in-3D?
    O.E. Bakouri, D.W. Szczepanik, K. Jorner, R. Ayub, P.O. Norrby, P. Bultinck, M. Solà (), H. Ottosson ()
    Journal of the American Chemical Society 144 (2022) 8560−8575. DOI: 10.1021/jacs.1c13478.   URL     URL  

  19. Symmetry collapse due to the presence of multiple local aromaticity in Ge244-
    H.L. Xu, N.V. Tkachenko, D.W. Szczepanik, I.A. Popov, A. Munoz-Castro, A.I. Boldyrev (), Z.M. Sun ()
    Nature Communications  13 (2022) 2149. DOI: 10.1038/s41467-022-29626-5.   URL     URL  

  20. Quasi-aromatic Möbius chelates of Cadmium(II) nitrite and/or nitrate
    G. Mahmoudi (), V. Alizadeh, A. Castineiras, F.A. Afkhami, B.B. M.P. Mitoraj (), D.W.Szczepanik, I. Konyaeva, K. Robeyns, D.A. Safin ()
    CrystEngComm  24 (2022) 2836−2844. DOI: 10.1039/d2ce00046f.   URL 

  21. The electron density of delocalized bonds (EDDB) as a measure of local and global aromaticity.
    D.W. Szczepanik (), M. Solà ()
    Aromaticity: Modern Computational Methods and Applications (ed. I. Fernández), Chapter 8 (pp. 259−283), Elsevier, 2021.
    DOI: 10.1016/B978-0-12-822723-7.00008-X.   URL    BUY 

  22. Excited state character of Cibalackrot-type compounds interpreted in terms of Hückel-aromaticity: a rational for singlet fission chromophore design
    W. Zeng, O. El Bakouri, D.W. Szczepanik (), H. Bronstein (), H. Ottosson ()
    Chemical Science  12 (2021) 6159−6171. DOI: 10.1039/D1SC00382H.   URL     URL  

  23. Solvent-induced formation of novel Ni(II) complexes derived from bis-thiosemicarbazone ligand: an insight from experimental and theoretical investigations
    G. Mahmoudi (), M. Babashkina, W. Maniukiewicz (), F.A. Afkhami, B.B. Nunna, F.I. Zubkov, A.L. Ptaszek, D.W. Szczepanik, M.P. Mitoraj (), D.A. Safin ()
    International Journal of Molecular Sciences  22 (2021) 5337. DOI: 10.3390/ijms22105337    URL 

  24. Aromaticity survival in hydrofullerenes: the case of C66H4 with its π-aromatic circuits ( Hot Article! )
    D. Chen, D.W. Szczepanik, J. Zhu, A. Muñoz-Castro (), M. Solà ()
    Chemistry - A European Journal  27 (2021) 802−808. DOI: 10.1002/CHEM.202004322.   URL 

  25. All-metal Baird aromaticity. ( Hot Article! )
    D. Chen, D.W. Szczepanik, J. Zhu (), M. Solà ()
    Chemical Communications  56 (2020) 12522−12525. DOI: 10.1039/D0CC05586G.   URL     CHEMISTRY WORLD - News  

  26. Probing the origin of adaptive aromaticity in 16-valence-electron metallapentalenes.
    D. Chen, D.W. Szczepanik, J. Zhu (), M. Solà ()
    Chemistry - A European Journal  26 (2020) 12964−12971. DOI: 10.1002/chem.202001830.   URL 

  27. Resonance assisted hydrogen bonding phenomenon unveiled from both experiment and theory − An example of new family of ethyl N-salicylideneglycinate dyes
    D.S. Shapenova, A.N. Zvezda, A.A Shiryaev, M. Bolte, M. Kukulka, D.W. Szczepanik, J. Hooper, M.G. Babashkina, G. Mahmoudi, M.P. Mitoraj (), D.A. Safin ()
    Chemistry - A European Journal  26 (2020) 12987−12995. DOI: 10.1002/chem.202001551.   URL 

  28. Origin of hydrocarbons stability from computational perspective − A case study of xylene isomers.
    M.P. Mitoraj (), F. Sagan, D.W. Szczepanik, J. Lange, A. Ptaszek, D.M.E. Niekerk, I. Cukrowski ()
    ChemPhysChem  21 (2020) 494−502. DOI: 10.1002/cphc.202000066.   URL 

  29. Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two o-hydroxyaldehyde groups. The importance of topology.
    G. Pareras, D.W. Szczepanik, M. Duran, M. Solà (), S. Simon ()
    Journal of Organic Chemistry  84 (2019) 15538−15548. DOI: 10.1021/acs.joc.9b02526.   URL 

  30. Electron delocalization in planar metallacycles: Hückel or Möbius aromatic?
    D.W. Szczepanik (), M. Solà ()
    ChemistryOpen  8 (2019) 219−227. DOI: 10.1002/open.201900014.   URL 

  31. Structural versatility of the quasi-aromatic Möbius type zinc(II)-pseudohalide complexes − experimental and theoretical investigations.
    M.P. Mitoraj (), F. Afkhami, G. Mahmoudi (), A. Khandar, A. Gurbanov, F. Zubkov, R. Waterman, M. Babashkina, D.W. Szczepanik, H. Jena, D.A. Safin ()
    RSC Advances  9 (2019) 23764−23773. DOI: 10.1039/c9ra05276c.    URL 
    RSC Advances  9 (2019) 26547−26547. DOI: 10.1039/c9ra90062d.    URL   (Correction)

  32. The chameleon-like nature of anagostic interactions and its impact on metalloaromaticity in square-planar nickel complexes.
    M.P. Mitoraj (), M.G. Babashkina, K. Robeyns, F. Sagan, D.W. Szczepanik, Y. Garcia, D.A. Safin ()
    Organometallics  38 (2019) 1973−1981. DOI: 10.1021/acs.organomet.9b00062.   URL 

  33. Effect of solvent on the structural diversity of quasi-aromatic Möbius cadmium(II) complexes fabricated from the bulky N6 tetradentate helical ligand.
    M.P. Mitoraj (), G. Mahmoudi (), F. Afkhami, A. Castineiras, G. Giester, I. Konyaeva, A.A. Khandar, F. Qu (), A. Gupta (), F. Sagan, D.W. Szczepanik, D.A. Safin ()
    Crystal Growth Design  19 (2019), 1649−1659. DOI: 10.1021/acs.cgd.8b01569.   URL 

  34. A simple alternative for the pseudo-π method.
    D.W. Szczepanik ()
    International Journal of Quantum Chemistry  118 (2018) e25696. DOI: 10.1002/qua.25696.   URL 

  35. Aromaticity of acenes: the model of migrating π-circuits.
    D.W. Szczepanik (), M. Solà, T.M. Krygowski, H. Szatylowicz, M. Andrzejak, B. Pawelek, J. Dominikowska, M. Kukulka, K. Dyduch
    Physical Chemistry Chemical Physics  20 (2018) 13430−13436. DOI: 10.1039/c8cp01108g.   URL 

  36. Quasi-aromatic Möbius metal chelates.
    G. Mahmoudi (), F. Afkhami, A. Castineiras, I. Garcia-Santos, A. Gurbanov, F.I. Zubkov, M.P. Mitoraj (), M. Kukulka, F. Sagan, D.W. Szczepanik, D.A. Safin ()
    Inorganic Chemistry  57 (2018) 4395−4408. DOI: 10.1021/acs.inorgchem.8b00064.   URL 

  37. The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity.
    D.W. Szczepanik (), M. Andrzejak, J. Dominikowska, B. Pawełek, T.M. Krygowski, H. Szatylowicz, M. Solà
    Physical Chemistry Chemical Physics  19 (2017) 28970−28981. DOI: 10.1039/c7cp06114e.   URL 

  38. The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.
    D.W. Szczepanik (), M. Solà, M. Andrzejak, B. Pawełek, J. Dominikowska, M. Kukułka, K. Dyduch, T.M. Krygowski, H. Szatylowicz
    Journal of Computational Chemistry  38 (2017) 1640−1654. DOI: 10.1002/jcc.24805.   URL 

  39. From quantum superposition to orbital communication.
    D.W. Szczepanik (), E.J. Zak, J. Mrozek
    Computational and Theoretical Chemistry  1115 (2017) 80−87. DOI: 10.1016/j.comptc.2017.05.041.   URL 

  40. On the three-center orbital projection formalism within the electron density of delocalized bonds method.
    D.W. Szczepanik ()
    Computational and Theoretical Chemistry  1100 (2017), 13−17. DOI: 10.1016/j.comptc.2016.12.003.   URL 

  41. A new perspective on quantifying electron localization and delocalization in molecular systems.
    D.W. Szczepanik ()
    Computational and Theoretical Chemistry  1080 (2016) 33−37. DOI: 10.1016/j.comptc.2016.02.003.   URL 

  42. The lowest triplet states of bridged cis-2,2'-bithiophenes - theory vs experiment.
    M. Andrzejak (), D.W. Szczepanik, Ł. Orzeł
    Physical Chemistry Chemical Physics  17 (2015) 5328−5337. DOI: 10.1039/c4cp03327b.   URL 

  43. A uniform approach to the description of multicenter bonding.
    D.W. Szczepanik (), M. Andrzejak, K. Dyduch, E.J. Zak, M. Makowski, G. Mazur, J. Mrozek,
    Physical Chemistry Chemical Physics  16 (2014) 20514−20523. DOI: 10.1039/c4cp02932a.   URL 

  44. Electron delocalization index based on bond order orbitals.
    D.W. Szczepanik (), E.J. Zak, K. Dyduch, J. Mrozek
    Chemical Physics Letters  593 (2014) 154−159. DOI: 10.1016/j.cplett.2014.01.006.   URL 

  45. Through-space and through-bridge interactions in the correlation analysis of chemical bonds.
    D.W. Szczepanik (), J. Mrozek
    Computational and Theoretical Chemistry  1026 (2013) 72−77. DOI: 10.1016/j.comptc.2013.10.015.   URL 

  46. Nucleophilicity index based on atomic natural orbitals.
    D.W. Szczepanik (), J. Mrozek
    Journal of Chemistry  2013 (2013) 684134 (1−6). DOI: 10.1155/2013/684134.   URL 

  47. Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion.
    D.W. Szczepanik (), J. Mrozek
    Journal of Mathematical Chemistry  51 (2013) 2687−2698. DOI: 10.1007/s10910-013-0230-z.   URL 

  48. Ground-state projected covalency index of the chemical bond.
    D.W. Szczepanik (), J. Mrozek
    Computational and Theoretical Chemistry  1023 (2013) 83−87. DOI: 10.1016/j.comptc.2013.09.008.   URL 

  49. On quadratic bond-order decomposition within molecular orbital space.
    D.W. Szczepanik (), J. Mrozek
    Journal of Mathematical Chemistry  51 (2013) 1619−1633. DOI: 10.1007/s10910-013-0169-0.   URL 

  50. Stationarity of electron distribution in ground-state molecular systems.
    D.W. Szczepanik (), J. Mrozek
    Journal of Mathematical Chemistry  51 (2013) 1388−1396. DOI: 10.1007/s10910-013-0153-8.   URL 

  51. On several alternatives for Löwdin orthogonalization.
    D.W. Szczepanik (), J. Mrozek
    Computational and Theoretical Chemistry  1008 (2013) 15−19. DOI: 10.1016/j.comptc.2012.12.013.   URL 

  52. Electron population analysis using a reference minimal set of atomic orbitals.
    D.W. Szczepanik (), J. Mrozek
    Computational and Theoretical Chemistry  996 (2012) 103−109. DOI: 10.1016/j.comptc.2012.07.021.   URL 

  53. Symmetrical orthogonalization within linear space of molecular orbitals.
    D.W. Szczepanik (), J. Mrozek
    Chemical Physics Letters  521 (2012) 157−160. DOI: 10.1016/j.cplett.2011.11.047.   URL 

  54. Basis set dependence of molecular information channels and their entropic bond descriptors.
    R.F. Nalewajski (), D.W. Szczepanik, J. Mrozek
    Journal of Mathematical Chemistry  50 (2012) 1437−1457. DOI: 10.1007/s10910-012-9982-0.   URL 

  55. Probing the interplay between multiplicity and ionicity of the chemical bond.
    D.W. Szczepanik (), J. Mrozek
    Journal of Theoretical and Computational Chemistry  10 (2011) 471−482. DOI: 10.1142/s021963361100658x.   URL 

  56. Entropic bond descriptors from separated output-reduced communication channels in AO-resolution.
    D.W. Szczepanik (), J. Mrozek
    Journal of Mathematical Chemistry  49 (2011) 562−575. DOI: 10.1007/s10910-010-9763-6.   URL 

  57. Bond differentiation and orbital decoupling in the orbital-communication theory of the chemical bond.
    R.F. Nalewajski (), D.W. Szczepanik, J. Mrozek
    Advances in Quantum Chemistry vol. 61 (ed. J.R. Sabin, E. Brandas), Chapter 1 (pp. 1−48), Elsevier, 2011.   URL 

  Upcoming Papers

  1. Bond delocalization function: decoding resonance and electron delocalization in π-conjugated systems.
    P. Wieczorkiewicz (), D.W. Szczepanik (), in preparation.
  2. Aromaticity of porphyrins: a different story.
    D.W. Szczepanik (), M. Solà (), in preparation.
  3. Antiaromaticity vs the paratropic ring current: myths and facts
    D.W. Szczepanik (), O.E. Bakouri (), M. Dratwinski, in preparation.
  4. Comment on "Actinide-actinide bonding: electron delocalisation and σ-aromaticity in the tri-thorium cluster".
    D.W. Szczepanik (), in preparation.  
  5. On the structural consequences of electron delocalization in porphyrins.
    P. Wieczorkiewicz, H. Sundström, M. Dratwinski, W. Sitkowska, M. Andrzejak, D.W. Szczepanik (), in preparation.  
  6. Does the multicenter index quantify electron delocalization?.
    P. Wieczorkiewicz, M. Andrzejak, M. Solà, D.W. Szczepanik (), in preparation.  
  7. An open-shell singlet lead(I) diradical.
    F. Ebeler, M.K. Sharma, Y.V. Vishnevskiy, ..., D.W. Szczepanik, R.S. Ghadwal (), in preparation.