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pokój 2.18A / budynek A3

Moje badania dotyczą chemii teoretycznej i obliczeniowej. Zajmuję się badaniem oddziaływań niekowalencyjnych w kompleksach molekularnych. 

 Ostatnie publikacje (2024):

Michalczyk, M., et al. (2024). "Attraction versus Repulsion between Methyl and Related Groups: (CH(3)NHCH(3))(2) and (CH(3)SeBr(2)CH(3))(2)." Chemphyschem 25(22): e202400495.

            The starting point for this work was a set of crystal structures containing the motif of interaction between methyl groups in homodimers. Two structures were selected for which QTAIM, NCI and NBO analyses suggested an attractive interaction. However, the calculated interaction energy was negative for only one of these systems. The ability of methyl groups to interact with one another is then examined by DFT calculations. A series of (CH(3)PnHCH(3))(2) homodimers were allowed to interact with each other for a range of Pn atoms N, P, As, and Sb. Interaction energies of these C⋅⋅⋅C tetrel-bonded species were below 1 kcal/mol, but could be raised to nearly 3 kcal/mol if the C atom was changed to a heavier tetrel. A strengthening of the C⋅⋅⋅C intermethyl bonds can also be achieved by introducing an asymmetry via an electron-withdrawing substituent on one unit and a donor on the other. The attractions between the methyl and related groups occur in spite of a coulombic repulsion between sigma-holes on the two groups. NBO, AIM, and NCI tools must be interpreted with caution as they can falsely suggest bonding when the potentials are repulsive.

Michalczyk, M., et al. (2024). "Wolfium bonds in homodimers of MX(4)Y (M = Mo, W; X = F, Cl, Br; Y = O, S, Se)." Phys Chem Chem Phys 26(7): 5836-5847.

            The term "wolfium bond" has been recently introduced to describe the noncovalent attraction between an atom of group 6 and a nucleophile via a sigma-hole binding site. Crystal structures commonly contain a motif wherein two MX(4)Y units are arranged in close proximity, where M represents either Mo or W, and X and Y refer to halogen and chalcogen atoms respectively. DFT calculations were thus applied to a wide range of homodimers of these molecules so as to assess their preferred arrangements, and to characterize the types of bonding that are present in each in a systematic manner. The most stable Dual-X configuration is symmetric and contains a pair of equivalent Mcdots, three dots, centeredX bonds. The interaction energies range from -8 to -29 kcal mol(-1), and are largest for X = F, Y = O, and M = W. The X electron donor is replaced by Y, and the two wolfium bonds are reduced to one, in the less stable Mono-Y structure, with interaction energies between -2 and -10 kcal mol(-1). There is some question as to whether the weaker bonds of this type constitute true wolfium bonds.

Wybrane publikacje
1	Artykuł 2026 Mariusz Michalczyk Steve Scheiner, Wiktor Zierkiewicz Directionality in cation-anion interactions involving chalconium cations. CrystEngComm. 2026, nr 21, s. 1-9. ISSN: 1466-8033 Zasoby:DOI
2	Artykuł 2026 Steve Scheiner, Mariusz Michalczyk Wiktor Zierkiewicz Metal-π interactions between M(CO)3 and halobenzene: cooperative effects on halogen bonding. Chemistry: a European Journal. 2026, vol. 32, nr 24, art. e71005, s. 1-13. ISSN: 0947-6539; 1521-3765 Zasoby:DOISFX
3	Artykuł 2026 Mariusz Michalczyk Wiktor Zierkiewicz Pavel Hobza, Sulfonium cation [SF3]+ complexes with noble gases. Physical Chemistry Chemical Physics. 2026, vol. 28, s. 7183-7190. ISSN: 1463-9076; 1463-9084 Zasoby:DOISFX
4	Artykuł 2026 Muhammad Akhtar, Javeria Ghaffar, Tahir Ali Sheikh, Muhammad Asam Raza, Mariusz Michalczyk Wiktor Zierkiewicz Shoomaila Latif, Afnan Qabil Alshammari, Afkar Qabil Alshammari, Muhammad Imran, Murad A AlDamen, Maqsood Ahmed, Experimental and theoretical insight into the adsorption mechanism of organic dye by a paddle wheel type Cu(II) complex. Journal of Molecular Structure. 2026, vol. 1351, pt. 2, art. 144240, s. 1-12. ISSN: 0022-2860; 1872-8014 Zasoby:DOISFX
5	Artykuł 2025 Wiktor Zierkiewicz Mariusz Michalczyk Steve Scheiner, Dual noncovalent bonding to planar tetracoordinated oxygen. Journal of Physical Chemistry A. 2025, vol. 129, nr 46, s. 10694-10703. ISSN: 1089-5639; 1520-5215 Zasoby:DOIURLSFX
6	Artykuł 2025 Mariusz Michalczyk Steve Scheiner, Wiktor Zierkiewicz Tetrel-substituted pyramidanes as electron donors in noncovalent bonds. Physical Chemistry Chemical Physics. 2025, vol. 27, nr 45, s. 24578-24588. ISSN: 1463-9076; 1463-9084 Zasoby:DOIURLSFX
7	Rozdział w monografii 2025 Wiktor Zierkiewicz Mariusz Michalczyk Anionic systems containing triel atoms as Lewis acids involved in anion···anion and anion···neutral triel bonds. W: Theoretical and physical chemistry of triel bonding : properties, mechanisms, and catalysis / ed. by Sławomir Janusz Grabowski. Amsterdam : Elsevier, cop. 2025. s. 423-458. ISBN: 978-0-443-33403-0 Zasoby:SFX
8	Artykuł 2025 Mariusz Michalczyk Does the presence of sigma holes affect the way neutral ligands attach to a halonium cation?. ChemPhysChem. 2025, vol. 26, nr 20, art. 2500357, s. 1-11. ISSN: 1439-4235; 1439-7641 Zasoby:DOISFX
9	Artykuł 2025 Steve Scheiner, Mariusz Michalczyk Wiktor Zierkiewicz Unusually short Au(III)...Au(III) aurophilic contacts between anions. Necessity of counterions. Dalton Transactions. 2025, vol. 54, nr 23, s. 9201-9207. ISSN: 1477-9226; 1477-9234 Zasoby:DOISFX
10	Artykuł 2025 Mariusz Michalczyk Wiktor Zierkiewicz Arrangement of σ-holes at halogen atom in halonium cation. Physical Chemistry Chemical Physics. 2025, vol. 27, nr 23, s. 12248-12255. ISSN: 1463-9076; 1463-9084 Zasoby:DOISFX

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