Group
V.
Molecular
dynamics in NMR spectroscopy. Molecular interactions.
Head
of Group
|
Ph.D. 1975, Institute of Organic Chemistry PAS Post-doc, Alexander von Humboldt Fellowship, University of Munich, 1981/1982 Habilitation, 1989, University of Wrocław Visiting Professor, Max Planck Institute of Medical Research, Heidelberg, 1997 Full Professor, 2004Award of the Scientific Secretary of PAS, 1978 Award of the Mathematics, Physics, and Chemistry Division of PAS, 1981 |
Staff:
Bohdan Korybut-Daszkiewicz, D.Sc., Jarosław Kowalski, Ph.D. student, Tomasz Ratajczyk, Ph.D. student, Wanda Sicińska, Ph.D.
Research activity:
Theoretical and experimental studies on the molecular dynamics evidenced in the NMR line shapes and nuclear spin relaxation behavior are pursued. Instances of the occurrence in liquid and solid phases of molecular quantum rate processes (e.g., the damped quantum rotation effects) are sought. Design, synthesis, and structure investigations of macropolycyclic molecules are carried out, with the orientation towards the function of the molecules concerned as heterotopic coreceptors which are able of bringing together transition metal cations and organic substrates. Interactions between steroid receptors and organic ligands are investigated theoretically using molecular modeling programs.
Selected scientific papers:
1. S. Szymański, J. Chem. Phys. 104, 8216 (1996), “Theory of thermal effects in NMR spectra of metal hydrides undergoing quantum mechanical exchange”
2. S. Szymański, Z. Olejniczak, and U. Haeberlen, Physica B 226, 161 (1996), “A consistent treatment of coherent and incoherent nuclear exchange in a CD3 group”
3. B. Korybut-Daszkiewicz and J. Klimkiewicz, Chem. Commun., 1996, 1175 (1996), “Synthesis and Properties of 3,6,10,13,16,19-Ethanosarcophagine”
4. A.G. Kolchinski, B. Korybut-Daszkiewicz, E.V. Rybak-Akimova, D.H. Busch, N.W. Alcock , and H.J. Clase, J. Am. Chem. Soc., 119, 4160 (1997), “Unsubstituted Cyclidenes - A Novel Family of Lacunar Dioxygen Carriers with Enhanced Stability Toward Autoxidation: Synthesis, Characterization, and a Representative X-ray Structure”
5. S. Szymański, J. Magn. Reson. 127, 199 (1997), “Magnetic equivalence between nuclei of spin greater than 1/2 in presence of relaxation”
6. S. Szymański, Ann. Rep. on NMR Spectr., 35, 2 (1998), “Proton Tunnelling Effects in Metal Hydride NMR”
7. S. Szymański, J. Chem. Phys. 111, 288 (1999), “Nuclear magnetic resonance line shapes of methyl-like quantum rotors in low temperature solids”
8. B. Korybut-Daszkiewicz, P.Gluziński, J.W. Krajewski, A. Kemme, and A. Mishnev, Eur. J. Inorg. Chem.., 1999, 263 (1999), “Square-Planar and Octahedral Nickel(II) Complexes of Isomeric cis-2,9-Bis(aminomethyl)- 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecanes”
9. K. Woźniak, E.D. Raczyńska, and B. Korybut-Daszkiewicz, Israel J. Chem., 39, 245-252. (1999),“Consequences of Protonation of Diamines in the Gas Phase and the Solid State”
10. P. Bernatowicz, O. Bjorlo, E.H. Morkved, and S. Szymański, J. Magn. Reson. 145, 152 (2000), “Spin-1/2 Nucleus Scalar Coupled to Quadrupolar Nuclei: Analysis of 77Se Spectra in 2,1,3-Benzoselenadiazole”
11. R. Bilewicz, A. Więckowska, B. Korybut-Daszkiewicz, A. Olszewska, K. Woźniak, and N. Feeder, J. Phys. Chem. B, 104, 11430 (2000), “Synthesis, Structure and Unusual Voltammetric Behavior of Face-to-Face Bismacrocyclic NiII Receptors in Complexes with Small Organic Guests”
12. B. Korybut-Daszkiewicz, A. Więckowska, R. Bilewicz, S. Domagała, and K. Woźniak, J. Am. Chem. Soc., 123, 9356 (2001). “Novel [2]Catenane Structures Introducing Communication Between Transition Metal Centers via p…p Interactions”
13. S. Szymański, Z. Olejniczak, A. Detken, and U. Haeberlen, J. Magn. Reson. 148, 277 (2001), “Iterative Lineshape Analysis of Quadrupolar Echo Spectra of a Damped CD3 Quantum Rotor: Preliminary Evidence of a Novel Mechanism of Stochastic Spin Exchange”
14. P. Bernatowicz and S. Szymański, J. Magn. Reson. 148, 455 (2001), “NMR Spectra of a Spin-1/2 Nucleus Scalar Coupled to Two Equivalent Spin-1 Nuclei in the Limit of Slow Quadrupolar Relaxation”
15. P. Bernatowicz, S. Szymański, and B. Wrackmeyer, J. Phys. Chem. A 105, 6414-6419 (2001), “Cross-Correlations of Nuclear Quadrupolar Interactions as a Probe in Structure Elucidation: Liquid-Phase Nuclear Magnetic Resonance Studies on Bis(hexamethyldisilylamido)mercury(II)”
16. A. Skorupa, B. Korybut-Daszkiewicz, and J. Mroziński, Inorg. Chim. Acta, 336, 65 (2002), „Heteronuclear Thiocyanate-bridged Compounds of the Type (NiL)3[M(NCS)6]2 (M = FeIII, CrIII; L = (5,6,12,13-Me4-[14]-4,11-dieneN4))”
17. P. Bernatowicz and S. Szymański, Phys. Rev. Lett. 89, 023004 (2002), “Wave Properties of a Methyl Group under Ambient Conditions”
18. P. Bernatowicz and S. Szymański, Mol. Phys. 101, 353 (2003), “Magnetic equivalence of terminal nuclei in the azide anion broken by nuclear spin relaxation”
19. P. Bernatowicz and S. Szymański, J. Magn. Reson., 164, 60 (2003), “NMR lineshape equations for hindered methyl group: a comparison of the semi-classical and quantum mechanical models”
20. I. Czerski, P. Bernatowicz, J. Jaźwiński, and S. Szymański, J. Chem. Phys.. 118, 7157 (2003), “Nonclassical effects in NMR spectra of 9-methyltriptycene derivatives”
21. B. Korybut-Daszkiewicz, J. Taraszewska, K. Zięba, K. Woźniak, and D. Kamiński, Eur. J. Inorg. Chem., 2003, 1741 (2003), “Cobalt(III) Tetraazamacrocyclic Complexes with Pendant Amino Groups: Synthesis, Structure and Electrochemical Studies”
22. P. Bernatowicz, I. Czerski, J. Jaźwiński, and S. Szymański, J. Magn. Reson., 169, 284 (2004), “Carr-Purcell echo spectra in the studies of line shape effects. Nonclassical hindered rotation of methyl groups in 1,2,3,4-tetrachloro-9,10-dimethyltriptycene”
23. B. Korybut-Daszkiewicz, A. Więckowska, R. Bilewicz, S. Domagała, and K. Woźniak, Angew. Chem. Int. Ed.. 43, 1668 (2004); Angew. Chem.. 116, 1700 (2004), “An Electrochemically-Controlled Molecular Shuttle”
24. J. Taraszewska, K. Zięba, and B. Korybut-Daszkiewicz, Electrochimica Acta, 49, 2675 (2004), “Crown ethers appended copper tetraazamacrocyclic complexes as receptors for cationic guests”
25. B. Korybut-Daszkiewicz, J. Taraszewska, K. Zięba, A. Makal, and K. Woźniak, Eur. J. Inorg. Chem., 2004, 3335 (2004), “Synthesis, Structure and Binding Properties of Nickel and Copper [14]Cyclidene Complexes with Appended Aza Crown Ethers”
26. A. Tomkiewicz, J. Mroziński, B. Korybut-Daszkiewcz, I. Brüdgam, H. Hartl, Inorg. Chim. Acta, 358, 2135-2140 (2005), “Synthesis, Structural Determination and Magnetic Properties of Heterobimetallic CuIIReIV Complex Containing Macrocyclic Ligand”
27. R. Bilewicz, B. Korybut-Daszkiewicz, A. Rogowska, J. Szydłowska, A.Więckowska, S.Domagała, K.Woźniak, Electroanalysis, 17, 1463-1470 (2005), “ Detection of Intramolecular Interactions and Molecular Motion in Catenanes by Pulse Voltametry Methods”
28. T. Ratajczyk, I.Czerski, K. Kamieńska-Trela, S. Szymański, J. Wójcik , Angew. Chemie. Int. Ed. in English, 44, 1230-1232 (2005), “1J(13C,1H) couplings to the Individual Protons in a Methyl Group. Evidence of the Methyl Protons’ Engagement in Hydrogen Bonds”
29. S. Szymański, P. Bernatowicz, , Ann. Reports on NMR Spectr., 54, 2-39 (2005), “The Symmetrization Postulate of Quantum Mechanics in NMR Spectra”
30. T. Ratajczyk, S. Szymański, J. Chem. Phys., 123, 204509-1 – 204509-11 (2005), “Theory of damped quantum rotation in NMR spectra. I. Fundamental aspects”
31. S.Domagała, A.Więckowska, J.Kowalski, A.Rogowska, J.Szydłowska, B.Korybut-Daszkiewicz, R.Bilewicz, K.Woźniak, Chem. Eur. J., 12, 2967-2981 (2006), “Fine-Tuning of Properties of Bismacrocyclic Dinuclear Cyclidene Receptors by N-Methylation”
32. A.Rybka, R.Koliński, S.Domagała, J.Kłak, J.Mroziński, K.Woźniak, B.Korybut-Daszkiewicz, Inorg. Chim Acta, 359, 4526-4534 (2006), “Structural Diversity of Neutral Bis-(b-iminoaldehyde) Complexes of Nickel(II)”
33. P. Gutsche, H. Schmitt, U. Haeberlen, T. Ratajczyk, S. Szymański, ChemPhysChem, 7, 886-893 (2006), “Fingerprints of Damped Quantum Rotation Observed in Solid State Proton NMR Spectra”
34. P. Bernatowicz, J. Kowalewski, S. Szymański, J. Chem. Phys., 124, 024108-1 – 024108-5 (2006), „Nuclear spin relaxation in nonrigid molecules. Discrete multisite local dynamics combined with anisotropic molecular reorientation”
35. I. Czerski, S. Szymański, Pol. J. Chem., 80, 1233-1257 (2006), “Damped Quantum Rotation of the Methyl Group in Liquid-Phase NMR Spectra of 9-Methyltriptycene Derivatives”
36. W. Sicińska, Pol. J. Chem., 80, 1177-1183 (2006), “DFT Calculations of Nitrogen Chemical Shifts in the Active Site of Vitamin D Receptor”
37. A. Rybka, R. Koliński, J. Kowalski, R. Szmigielski, S. Domagała, K. Woźniak, A. Więckowska, R. Bilewicz, B. Korybut-Daszkiewicz, . Eur. J. Inorg. Chem., 2007, 172-185 (2007), „Tuning Properties of Neutral Tetraazamacrocyclic Complexes of Copper(II) and Nickel(II) Towards Host-Guest Compounds with Bismacrocyclic Transition Metal Cations
