aromaticity.uj.edu.pl

Szczepanik Research Group

Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
Gronostajowa 2, 30-387 Krakow, Poland
Tel: (+48) 12 686 23 90
E-mail: dariusz.szczepanik@uj.edu.pl

ABOUT US      PROJECTS      PUBLICATIONS      EDDB      TUTORIALS      X

Book chapters     Published papers     Upcoming papers


◼ Book chapters

  1. The electron density of delocalized bonds (EDDB) as a measure of local and global aromaticity
    D.W. Szczepanik (), M. Solà ()
    in
    Aromaticity: Modern Computational Methods and Applications
    Edited by I. Fernández
    Chapter 8 (pp. 259−283), Elsevier, 2021.
    ISBN: 978-0-12-822723-7
    DOI: 10.1016/B978-0-12-822723-7.00008-X.

  2. Bond differentiation and orbital decoupling in the orbital-communication theory of the chemical bond
    R.F. Nalewajski (), D.W. Szczepanik, J. Mrozek
    in
    Advances in Quantum Chemistry vol. 61
    Edited by John R. Sabin and Erkki Brändas
    Chapter 1 (pp. 1−48), Elsevier, 2011.
    ISBN: 978-0-12-386013-2
    DOI: 10.1016/B978-0-12-386013-2.00001-2.

◼ Published articles

  1. Inverted azolophanes: alternant o-heteroarene/p-arene macrocycles
    Y.-H. Lin, X. Wang, D.W. Szczepanik (), P.A. Wieczorkiewicz, O.S. Miljanic ()
    Chemical Science  16 (2025) DOI: 10.1039/D5SC05981J.   URL 

  2. Molecular aromaticity: a quantum phenomenon
    M. Solà (), D.W. Szczepanik ()
    Pure and Applied Chemistry  97 (2025) 1149−1157. DOI: 10.1515/pac-2025-0465.   URL 

  3. Synthesis and structures of naphthalene bridged figure-of-eight hexaphyrin(2.1.2.1.2.1) and its Cu(II) and Ni(II) complexes
    S. Xue (), T. Jiang, Q. Xu, X. Mo, Y. Dong, J. Wu, Y. Wei, D.W. Szczepanik, F. Qiu
    Journal of Porphyrins and Phthalocyanines  29 (2025) 895−901. DOI: 10.1142/S1088424625500646.   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" (DOI: 10.1039/D4CP02863E)'
    R. Pino-Rios (), R. Baez-Grez, D.W. Szczepanik, M. Solà ()
    Physical Chemistry Chemical Physics  27 (2025) 4973−4975. 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 
    Physical Chemistry Chemical Physics  27 (2025) 4976−4976. DOI: 10.1039/D5CP90023A.   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, (...), 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 (...)
    K. Nakanishi, L.I. Lugo-Fuentes, J. Manabe, S. Kikkawa, S. Yamazoe, K. Komaguchi, S. Kume, D.W. Szczepanik, M. Solà, (...), 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 
    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 

  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 

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

  22. Solvent-induced formation of novel Ni(II) complexes derived from bis-thiosemicarbazone ligand: an insight from experimental and (...)
    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 

  23. 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 

  24. 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 

  25. 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 

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

  27. 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 

  28. Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two o-hydroxyaldehyde groups (...)
    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 

  29. 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 

  30. 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 

  31. 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 

  32. Effect of solvent on the structural diversity of quasi-aromatic Möbius cadmium(II) complexes fabricated from the bulky N6 (...)
    M.P. Mitoraj (), G. Mahmoudi (), F. Afkhami, A. Castineiras, (...), 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 

  33. 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 

  34. 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 

  35. 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 

  36. 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 

  37. 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 

  38. 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 

  39. 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 

  40. 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 

  41. 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 

  42. 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 

  43. 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 

  44. 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 

  45. 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 

  46. 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 

  47. 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 

  48. 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 

  49. 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 

  50. 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 

  51. 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 

  52. 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 

  53. 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 

  54. 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 

  55. 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 

◼ Upcoming papers




ABOUT US      PROJECTS      PUBLICATIONS      SOFTWARE      AROMATICITY