Paweł Lipkowski, PhD | Department of Physical and Quantum Chemistry

Paweł Lipkowski, PhD

Bartkowiak Group, Faculty

Email:	pawel.lipkowski@pwr.edu.pl
Office:	A3 / 303
Phone:	+48 71 320 4076

Computational chemist studying properties of hydrogen bonded complexes and spatially confined systems using DFT and ab initio methods. His research interests are also in testing the quality of AIM method for describing the weak intramolecular hydrogen bonds and ab initio studies of intramolecular hydrogen bond in aminoalcohols, Mannich and Schiff bases.

Paweł Lipkowski graduated from the University of Wrocław, where he obtained Ph.D degree in Theoretical Chemistry with distinction in 2002 under supervision of Prof. A. Koll. During his Ph.D studies, in 1999, 2000, 2001 and 2002, he was a visiting research associate with Prof. A. Karpfen and Prof. P. Wolschann at the Institute for Theoretical Chemistry and Molecular Biology of the University of Vienna. In 2000 he visited research team of Prof. A. Sadlej at Mikolaj Kopernik University, Torun, Poland.

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Selected PapersPapers

Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study. Phys. Chem. Chem. Phys. 2016, 18 (4), 2417–2427 DOI: 10.1039/C5CP04153H.
Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Does the spatial confinement influence the electric properties and cooperative effects of the hydrogen bonded systems? HCN chains as a case study. Chem. Phys. Lett. 2014, 608, 264–268 DOI: 10.1016/j.cplett.2014.05.102.
Lipkowski, P.; Grabowski, S. J. Could the lithium bond be classified as the σ-hole bond? – QTAIM and NBO analysis. Chemical Physics Letters 2014, 591, 113–118 DOI: 10.1016/j.cplett.2013.11.017.
Lipkowski, P.; Kozłowska, J.; Roztoczyńska, A.; Bartkowiak, W. Hydrogen-bonded complexes upon spatial confinement: structural and energetic aspects. Phys. Chem. Chem. Phys. 2014, 16 (4), 1430–1440 DOI: 10.1039/C3CP53583E.
Lipkowski, P.; Grabowski, S. J.; Leszczynski, J. Properties of the Halogen−Hydride Interaction: An ab Initio and "Atoms in Molecules" Analysis. J. Phys. Chem. A 2006, 110 (34), 10296–10302 DOI: 10.1021/jp062289y.
Lipkowski, P.; Grabowski, S. J.; Robinson, T. L.; Leszczynski, J. Properties of the C−H···H Dihydrogen Bond: An ab Initio and Topological Analysis. J. Phys. Chem. A 2004, 108 (49), 10865–10872 DOI: 10.1021/jp048562i.
Lipkowski, P.; Koll, A.; Karpfen, A.; Wolschann, P. An approach to estimate the energy of the intramolecular hydrogen bond. Chemical Physics Letters 2002, 360 (3–4), 256–263 DOI: 10.1016/S0009-2614(02)00830-8.

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Leen, V.; Laine, M.; Ngongo, J. M.; Lipkowski, P.; Verbelen, B.; Kochel, A.; Dehaen, W.; Van der Auweraer, M.; Nadtochenko, V.; Filarowski, A. Impact of the Keto–Enol Tautomeric Equilibrium on the BODIPY Chromophore. J. Phys. Chem. A 2018, 122 (28), 5955–5961.

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Roztoczyńska, A.; Lipkowski, P.; Kozłowska, J.; Bartkowiak, W. About the nature of halogen bond interaction under the spatial confinement. J. Chem. Phys. 2017, 146 (15), 154304. https://doi.org/10.1063/1.4980033.

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Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study. Phys. Chem. Chem. Phys. 2016, 18 (4), 2417–2427. https://doi.org/10.1039/C5CP04153H.

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Filarowski, A.; Lopatkova, M.; Lipkowski, P.; Van der Auweraer, M.; Leen, V.; Dehaen, W. Solvatochromism of BODIPY-Schiff Dye. J. Phys. Chem. B 2015, 119 (6), 2576–2584. https://doi.org/10.1021/jp508718d.

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Panek, J. J.; Jezierska-Mazzarello, A.; Lipkowski, P.; Martyniak, A.; Filarowski, A. Comparison of Resonance Assisted and Charge Assisted Effects in Strengthening of Hydrogen Bonds in Dipyrrins. J. Chem. Inf. Model. 2014, 54 (1), 86–95. https://doi.org/10.1021/ci400091f.

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Roztoczyńska, A.; Kozłowska, J.; Lipkowski, P.; Bartkowiak, W. Does the spatial confinement influence the electric properties and cooperative effects of the hydrogen bonded systems? HCN chains as a case study. Chem. Phys. Lett. 2014, 608, 264–268. https://doi.org/10.1016/j.cplett.2014.05.102.

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Lipkowski, P.; Grabowski, S. J. Could the lithium bond be classified as the σ-hole bond? – QTAIM and NBO analysis. Chem. Phys. Lett. 2014, 591, 113–118. https://doi.org/10.1016/j.cplett.2013.11.017.

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Lipkowski, P.; Kozłowska, J.; Roztoczyńska, A.; Bartkowiak, W. Hydrogen-bonded complexes upon spatial confinement: structural and energetic aspects. Phys. Chem. Chem. Phys. 2014, 16 (4), 1430–1440. https://doi.org/10.1039/C3CP53583E.

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Filipczak, K.; Karolczak, J.; Lipkowski, P.; Filarowski, A.; Ziółek, M. Photochromic cycle of 2′-hydroxyacetophenone azine studied by absorption and emission spectroscopy in different solvents. J. Chem. Phys. 2013, 139 (10), 104305. https://doi.org/10.1063/1.4820136.

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Martyniak, A.; Lipkowski, P.; Boens, N.; Filarowski, A. Electron-topological, energetic and π-electron delocalization analysis of ketoenamine-enolimine tautomeric equilibrium. J. Mol. Model. 2012, 18 (1), 257–263. https://doi.org/10.1007/s00894-011-1075-7.

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Saloni, J.; Lipkowski, P.; Dasary, S. S. R.; Anjaneyulu, Y.; Yu, H.; Hill Jr., G. Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process. Polymer 2011, 52 (4), 1206–1216. https://doi.org/10.1016/j.polymer.2010.11.057.

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Grabowski, S. J.; Lipkowski, P. Characteristics of X-H···π Interactions: Ab Initio and QTAIM Studies. J. Phys. Chem. A 2011, 115 (18), 4765–4773. https://doi.org/10.1021/jp2005327.

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Skwara, B.; Góra, R. W.; Zaleśny, R.; Lipkowski, P.; Bartkowiak, W.; Reis, H.; Papadopoulos, M. G.; Luis, J. M.; Kirtman, B. Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28. J. Phys. Chem. A 2011, 115 (37), 10370–10381. https://doi.org/10.1021/jp206331n.

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Czyżnikowska, Ż.; Góra, R. W.; Zaleśny, R.; Lipkowski, P.; Jarzembska, K. N.; Dominiak, P. M.; Leszczynski, J. Structural Variability and the Nature of Intermolecular Interactions in Watson−Crick B-DNA Base Pairs. J. Phys. Chem. B 2010, 114 (29), 9629–9644. https://doi.org/10.1021/jp101258q.

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Wiśniewski, Ł.; Deperasińska, I.; Staszewska, A.; Stefanowicza, P.; Berski, S.; Lipkowski, P.; Szewczuka, Z.; Szemik-Hojniak, A. Photophysical Properties of Dipeptides Containing Substituted 3-(Quinoxalin-6-yl) Alanine. Spectroscopic Studies and Theoretical Calculations. J. Phys. Chem. A 2010, 114 (35), 9405–9412. https://doi.org/10.1021/jp911285u.

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Czyżnikowska, Ż.; Kurzawa, J.; Zaleśny, R.; Lipkowski, P.; Bartkowiak, W. Reinvestigation of electronic structure and electric properties of large betaine molecules: A combined long-range-corrected DFT and coupled-cluster study. Chem. Phys. Lett. 2009, 480 (1–3), 37–40. https://doi.org/10.1016/j.cplett.2009.08.056.

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Czyżnikowska, Ż.; Lipkowski, P.; Góra, R. W.; Zaleśny, R.; Cheng, A. C. On the Nature of Intermolecular Interactions in Nucleic Acid Base−Amino Acid Side-Chain Complexes. J. Phys. Chem. B 2009, 113 (33), 11511–11520. https://doi.org/10.1021/jp904146m.

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Filarowski, A.; Koll, A.; Lipkowski, P.; Pawlukojć, A. Inelastic neutron scattering and vibrational spectra of 2-(N-methyl-α-iminoethyl)-phenol and 2-(N-methyliminoethyl)-phenol: Experimental and theoretical approach. J. Mol. Struct. 2008, 880 (1–3), 97–108. https://doi.org/10.1016/j.molstruc.2007.11.045.

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Kluba, M.; Lipkowski, P.; Filarowski, A. Theoretical investigation of tautomeric equilibrium in ortho-hydroxy phenyl Schiff bases. Chem. Phys. Lett. 2008, 463 (4–6), 426–430. https://doi.org/10.1016/j.cplett.2008.08.076.

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Melikova, S. M.; Rutkowski, K. S.; Lipkowski, P.; Shchepkin, D. N.; Koll, A. FTIR studies of HCl dissolved in liquid CO: Anharmonic effects in the weak OC…HCl complex. J. Mol. Struct. 2007, 844–845, 64–69. https://doi.org/10.1016/j.molstruc.2007.03.033.

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Allen, R. N.; Lipkowski, P.; Shukla, M. K.; Leszczynski, J. Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+). Spectrochim. Acta A Mol. Biomol. Spectrosc. 2007, 68 (3), 639–645. https://doi.org/10.1016/j.saa.2006.12.040.

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Fuentes-Cabrera, M.; Sumpter, B. G.; Lipkowski, P.; Wells, J. C. Size-Expanded YDNA Bases: An Ab Initio Study. J. Phys. Chem. B 2006, 110 (12), 6379–6384. https://doi.org/10.1021/jp057356n.

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Godlewska, P.; Ban-Oganowska, H.; Macalik, L.; Hanuza, J.; Oganowski, W.; Roszak, S.; Lipkowski, P. Normal coordinate analysis and DFT calculations of the vibrational spectra for lanthanide(III) complexes with 3-bromo-4-methoxy-2,6-lutidine N-oxide: LnCl3(3Br4CH3OC7H7NO)3 (Ln=Pr, Nd, Sm, Eu, Gd, Dy). J. Mol. Struct. 2006, 782 (1), 1–15. https://doi.org/10.1016/j.molstruc.2004.08.019.

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Podolyan, Y.; Lipkowski, P.; Leszczynski, J. A density functional theory study of vibrational infrared spectra of N-methyl-P tautomers. J. Mol. Struct. 2006, 792–793, 9–15. https://doi.org/10.1016/j.molstruc.2005.10.056.

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Fuentes-Cabrera, M.; Lipkowski, P.; Huertas, O.; Sumpter, B. G.; Orozco, M.; Luque, F. J.; Wells, J. C.; Leszczynski, J. Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC. Int. J. Quantum Chem. 2006, 106 (11), 2339–2346. https://doi.org/10.1002/qua.20966.

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Lipkowski, P.; Grabowski, S. J.; Leszczynski, J. Properties of the Halogen−Hydride Interaction: An Ab Initio and "Atoms in Molecules" Analysis. J. Phys. Chem. A 2006, 110 (34), 10296–10302. https://doi.org/10.1021/jp062289y.

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Hanuza, J.; Mączka, M.; Sąsiadek, W.; Roszak, S.; Lipkowski, P.; Kaminskii, A. A.; Haussühl, E.; Hulliger, J.; Hussin, Al.-A. Polarized IR and Raman spectra and ab initio calculations for bis(guanidine) zirconium bis(nitrilotriacetate) hydrate single crystal [C(NH2)3]2{Zr[N(CH2COO)3]2}(H2O)—The new laser Raman converter. Spectrochim. Acta A Mol. Biomol. Spectrosc. 2006, 65 (3–4), 969–984. https://doi.org/10.1016/j.saa.2006.02.002.

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Bartkowiak, W.; Lipkowski, P. Hydrogen-bond effects on the electronic absorption spectrum and evaluation of nonlinear optical properties of an aminobenzodifuranone derivative that exhibits the largest positive solvatochromism. J. Mol. Model. 2005, 11 (4–5), 317–322. https://doi.org/10.1007/s00894-005-0249-6.

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Borisenko, V. E.; Krekov, S. A.; Niyazova, M. A.; Koll, A.; Lipkowski, P. Influence of chlorine-substitution in pyrimidine ring on proton donor ability in H-bond and parameters of amino group of 2-amino pyrimidine. Vib. Spectrosc. 2005, 37 (1), 97–109. https://doi.org/10.1016/j.vibspec.2004.07.003.

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Hilpert, K.; Roszak, S.; Saloni, J.; Miller, M.; Lipkowski, P.; Leszczynski, J. The Dimerization of SnCl2(g): Mass Spectrometric and Theoretical Studies. J. Phys. Chem. A 2005, 109 (7), 1286–1294. https://doi.org/10.1021/jp0460691.

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Lipkowski, P.; Grabowski, S. J.; Robinson, T. L.; Leszczynski, J. Properties of the C−H···H Dihydrogen Bond: An Ab Initio and Topological Analysis. J. Phys. Chem. A 2004, 108 (49), 10865–10872. https://doi.org/10.1021/jp048562i.

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Lipkowski, P.; Koll, A.; Karpfen, A.; Wolschann, P. Steric enhancement of the strength of intramolecular hydrogen bond in 3-Cl substituted 2-(N-dimethylaminomethyl) phenols. Chem. Phys. Lett. 2003, 370 (1–2), 74–82. https://doi.org/10.1016/S0009-2614(03)00068-X.

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Lipkowski, P.; Koll, A.; Karpfen, A.; Wolschann, P. An approach to estimate the energy of the intramolecular hydrogen bond. Chem. Phys. Lett. 2002, 360 (3–4), 256–263. https://doi.org/10.1016/S0009-2614(02)00830-8.

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Rutkowski, K. S.; Tokhadze, K. G.; Lipkowski, P.; Koll, A.; Ahmedjonov, R.; Kulieva, M. Evolution of IR spectra of a weakly-bound OCO⋯HCl complex with increasing CO2 density from the gas to liquid phase. J. Mol. Struct. 2001, 598 (2–3), 205–211. https://doi.org/10.1016/S0022-2860(01)00634-2.

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Rutkowski, K. S.; Melikova, S.; Shchepkin, D. N.; Lipkowski, P.; Koll, A. Higher-order transitions in the IR spectrum of the weak OC⋯HCl complex dissolved in liquid CO. Chem. Phys. Lett. 2000, 325 (4), 425–432. https://doi.org/10.1016/S0009-2614(00)00716-8.

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Przesławska, M.; Melikowa, S. M.; Lipkowski, P.; Koll, A. Gas phase FT-IR spectra and structure of aminoalcohols with intramolecular hydrogen bonds: I. The shape of the ν(OH) vibrational bands in R2NC3H6OH (R=H, CH3). Vib. Spectrosc. 1999, 20 (1), 69–83. https://doi.org/10.1016/S0924-2031(99)00023-5.