dr Halina Szatyłowicz
Research topics
Molecular Geometry as a Source of Chemical Information. Long Distance Consequences of Hydrogen Bonds.
Influence of hydrogen bond on different chemical and physicochemical properties is widespread investigated. Is it possible to model H-bonded system with variable H-bond strength? How distant are structural consequences of H-bonding? These are the questions we are interested in. Comparison results of theoretical calculations with X-ray data for phenol, pyridine and aniline derivatives is very promising.
Dependence of group electronegativity (in the Pauling scale) for H-bonded complexes of phenol and phenolate (Krygowski T. M., Szatyłowicz H., J. Phys. Chem. A, 2006, 110, 7232) on the C–O bond length, dCO. For comparison, a histogram of χ values for various groups known as typical substituent (Campanelli A. R., Domenicano A., Ramondo F., Hargittai I., J. Phys. Chem. A, 2004, 108, 4940).
Dependence of HOMA on the C–O bond length, dC-O, for phenol/phenolate derivatives involved in H-bonding complexation (experimental, CSD, and modelling, B3LYP, data).
Krygowski T. M., Zachara J. E., Szatyłowicz H., J. Org. Chem., 2004, 69, 7098.
Krygowski T. M., Szatyłowicz H., Zachara J. E., J. Chem. Inf. Model., 2005, 45, 652.
List of publications
- 1 -
Szatyłowicz, H., Krygowski, T.M.
Long distance structural consequences of H-bonding: The case of complexes of para-substituted phenol derivatives
J Phys Org Chem, 2009, 22 (8), 740-746.
cited 0 times
published:
August 2009
received:
14 August 2008
revised:
19 November 2008
accepted:
20 November 2008
available online:
8 January 2009
- 2 -
Szatyłowicz, H., Krygowski, T.M., Jezierska, A., Panek, J.J.
Interrelations between the mesomeric and electronegativity effects in Para-substituted derivatives of phenol/phenolate and aniline/anilide H-bonded complexes: A DFT-based computational study
J Phys Chem A, 2009, 113 (19), 5800-5805.
cited 0 times
published:
14 May 2009
received:
11 December 2008
revised:
4 March 2009
available online:
April 15, 2009
- 3 -
Cysewski, P., Szefler, B., Szatyłowicz, H., Krygowski, T.M.
An explicit solvent quantum chemistry study on the water environment influence on the interactions of fluoride with phenol
New J. Chem., 2009, 33 (4), 831-837.
cited 0 times
published:
April 2009
received:
2 October 2008
accepted:
17 December 2008
available online:
26 January 2009
- 4 -
Krygowski, T.M., Szatyłowicz, H.
How Does the Bent-Walsh Rule Work in Molecules of para-Disubstituted Benzene Derivatives? The Case of para-Nitrophenol and para-Nitrophenolate
Pol. J. Chem., 2009, 83 (5), 787-797.
cited 0 times
published:
May 2009
received:
4 December 2008
accepted:
7 January 2009
- 5 -
Szatyłowicz, H., Krygowski, T.M., Panek, J.J., Jezierska, A.
H-bonded complexes of aniline with HF/F- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbitals theories
J Phys Chem A, 2008, 112 (40), 9895-9905.
cited 1 timesview citations at SCOPUS
published:
9 October 2008
received:
24 April 2008
revised:
26 July 2008
available online:
9 September 2008
- 6 -
Szatyłowicz, H.
Structural aspects of the intermolecular hydrogen bond strength: H-bonded complexes of aniline, phenol and pyridine derivatives
J Phys Org Chem, 2008, 21 (10), 897-914.
cited 6 timesview citations at SCOPUS
published:
October 2008
received:
4 March 2008
revised:
15 April 2008
accepted:
17 April 2008
available online:
29 May 2008
- 7 -
Krygowski, T.M., Szatyłowicz, H.
Aromaticity - What does it mean?
AIP Conf. Proc., 2007, 963 (2), 532-535.
cited 0 times
published:
26 December 2007
- 8 -
Szatyłowicz, H., Krygowski, T.M.
arying electronegativity: Effect of the nature and strength of H-bonding in anilide/aniline/anilinium complexes on the electronegativity of NH- / NH2 / NH3+ groups
J. Mol. Struct., 2007, 844-845 , 200-207.
cited 6 timesview citations at SCOPUS
published:
12 November 2007
received:
28 February 2007
revised:
14 April 2007
accepted:
16 April 2007
available online:
21 April 2007
- 9 -
Szatyłowicz, H., Krygowski, T.M., Zachara-Horeglad, J.E.
Long-distance structural consequences of H-bonding. How H-bonding affects aromaticity of the ring in variously substituted aniline/anilinium/anilide complexes with bases and acids
J. Chem. Inf. Model., 2007, 43 (3), 875-886.
cited 4 timesview citations at SCOPUS
published:
29 May 2007
received:
9 November 2006
available online:
20 April 2007
- 10 -
Szatyłowicz, H., Krygowski, T.M., Hobza, P.
How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline
J Phys Chem A, 2007, 111 (1), 170-175.
cited 11 timesview citations at SCOPUS
published:
11 January 2007
received:
17 August 2006
revised:
27 October 2006
available online:
14 December 2006
- 11 -
Luliński, S., Madura, I., Serwatowski, J., Szatyłowicz, H., Zachara, J.
A tautomeric equilibrium between functionalized 2-formylphenylboronic acids and corresponding 1,3-dihydro-1,3-dihydroxybenzo[c][2,1]oxaboroles
New J. Chem., 2007, 31 (1), 144-154.
cited 3 timesview citations at SCOPUS
published:
January 2007
received:
2 August 2006
accepted:
9 November 2006
available online:
6 December 2006
- 12 -
Krygowski, T.M., Szatyłowicz, H.
Varying Electronegativity of OH/O- Groups Depending on the Nature and Strength of H-Bonding in Phenol/Phenolate Involved in H-Bond Complexation
J Phys Chem A, 2006, 110 (22), 7232-7236.
cited 9 timesview citations at SCOPUS
published:
8 June 2006
received:
25 January 2006
revised:
27 March 2006
available online:
10 May 2006
- 13 -
Krygowski, T.M., Szatyłowicz, H., Zachara, J.E.
How H-bonding modifies molecular structure and π-electron delocalization in the ring of pyridine/pyridinium derivatives involved in H-bond complexation
J. Org. Chem., 2005, 70 (22), 8859-8865.
cited 12 timesview citations at SCOPUS
published:
28 October 2005
received:
30 June 2005
available online:
27 September 2005
- 14 -
Krygowski, T.M., Szatyłowicz, H., Zachara, J.E.
Molecular Geometry as a Source of Chemical Information. 5. Substituent Effect on Proton Transfer in Para-Substituted Phenol Complexes with Fluoride - a B3LYP/6-311+G** Study
J. Chem. Inf. Model., 2005, 45 (3), 652-656.
cited 8 timesview citations at SCOPUS
published:
23 May 2005
received:
6 December 2004
available online:
31 March 2005
- 15 -
Krygowski, T.M., Zachara, J.E., Szatyłowicz, H.
Molecular geometry as a source of chemical information. Part 2 - An attempt to estimate the H-bond strength: The case of p-nitrophenol complexes with bases
J Phys Org Chem, 2005, 18 (2), 110-114.
cited 17 timesview citations at SCOPUS
published:
February 2005
received:
27 November 2003
revised:
30 March 2004
accepted:
16 April 2004
available online:
5 October 2004
- 16 -
Krygowski, T.M., Szatyłowicz, H., Zachara, J.E.
How H-bonding affects aromaticity of the ring in variously substituted phenol complexes with bases. 4. Molecular geometry as a source of chemical information
J. Chem. Inf. Comput. Sci., 2004, 44 (6), 2077-2082.
cited 16 timesview citations at SCOPUS
published:
22 November 2004
received:
3 June 2004
available online:
16 October 2004
- 17 -
Krygowski, T.M., Zachara, J.E., Szatyłowicz, H.
Molecular geometry as a source of chemical information. 3. How H-bonding affects aromaticity of the ring in the case of phenol and p-nitrophenol complexes: A B3LYP/6-311+G** study
J. Org. Chem., 2004, 69 (21), 7038-7043.
cited 22 timesview citations at SCOPUS
published:
15 October 2004
received:
4 May 2004
available online:
17 September 2004
- 18 -
Szatyłowicz, H., Krygowski, T.M.
Molecular geometry as a source of chemical information. Part I: How H-bonding modifies molecular structure in the vicinity of hydrogen donating group. The case of phenol derivatives interacting with nitrogen and oxygen bases
Pol. J. Chem., 2004, 78 (9), 1719-1731.
cited 16 timesview citations at SCOPUS
published:
September 2004
received:
12 February 2004
revised:
30 March 2004
- 19 -
Tejchman, B., Oszczapowicz, I., Zimniak, A., Szatyłowicz, H.
Esters of cephalosporins. Part VIII. Comparison of the reactivities in vitro of the R and S diastereoisomers of 1-acetoxyethyl ester of cefuroxime
Acta Pol. Pharm. Drug Res., 1998, 55 (6), 467-472.
cited 1 timesview citations at SCOPUS
published:
November 1998
received:
21 April 1998
- 20 -
Ejchart, A., Zimniak, A., Oszczapowicz, I., Szatyłowicz, H.
Comparative 13C relaxation study of R and S isomers of the 1-acetoxyethyl ester of cefuroxime. Influence of C - H bond lengths on relaxation data consistency
Magn. Reson. Chem., 1998, 8 (36), 559-564.
cited 5 timesview citations at SCOPUS
published:
August 1998
received:
26 September 1997
revised:
2 February 1998
accepted:
25 February 1998
available online:
18 December 1998
- 21 -
Kleps, J., Klonowska, M.M., Szatyłowicz, H., Zimniak, A.
Intra-molecular dynamics in biologically active 3H-pyrido[2,3-d]pyrimidin-4-on derivatives investigated by 1H NMR
Bull. Pol. Acad. Sci. Tech. Sci., 1998, 46 (4), 451-457.
cited 0 times
published:
1998
- 22 -
Bareła, R., Liwski, G., Szatyłowicz, H.
Self-association of substituted benzoic acids. Isopiestic studies of solutions of ortho-substituted benzoic acids in benzene
Fluid Phase Equilib., 1995, 105 (1), 119-127.
cited 5 timesview citations at SCOPUS
published:
15 March 1995
received:
8 November 1993
accepted:
8 August 1994
available online:
19 January 2000
- 23 -
Sporzyński, A., Szatyłowicz, H.
Can triorganoboroxins exist in a “monomeric” R---B=O form? MNDO calculations and ebulliometric molecular weight determination
J. Organomet. Chem., 1994, 470 (1-2), 31-33.
cited 6 timesview citations at SCOPUS
published:
17 May 1994
received:
1 September 1993
available online:
12 April 2001
- 24 -
Bareła, R., Buchowski, H., Szatyłowicz, H.
Self-association of substituted benzoic acids. Isopiestic studies of meta- and para-substituted benzoic acids
Fluid Phase Equilib., 1994, 92 , 303-312.
cited 4 timesview citations at SCOPUS
published:
15 January 1994
received:
27 July 1992
accepted:
3 May 1993
available online:
4 January 2002
Σ IF (2009) = 49.019
total citations = 152
Books
- Mączyński A., Domańska U., Szatyłowicz H., Solid-Liquid Equilibria (SLE). TRC Floppy Book, Thermodynamic Research Center, The Texas University A&M University System, College Station, USA, 1997.
List of conference presentations (2002-2023)
- Szatyłowicz H., Krygowski T.M., Formamide as the Lewis acid/base amphotheric solvent molecule: a computational approach. The 5th Central European Conference - Chemistry towards Biology. , 8-11.09.2010.
- Szatyłowicz H., Sadlej-Sonowska N., Strength of individual hydrogen bonds in G-C and A-T Crick-Watson base pairs. The 5th Central European Conference – Chemistry towards Biology, September 8–11, 2010 , 8-11.09.2010.
- Szatyłowicz H., Krygowski T.M., Jezierska-Mazzarello A., Effect of strength of H-bonding on charge density changes in Ph-OH…F– complexes. Intermolecular Interactions and Molecular Recognition. Central European School on Physical Organic Chemistry. , 8-12.06.2010.
- Szatyłowicz, H.; Krygowski T.M.; Jezierska A.; Panek J., Fourth Russian-Ukrainian-Polish Conference on Molecular Interactions. Jastarnia, Poland, 4-9.10.2009.
- H. Szatyłowicz, T.M. Krygowski, J.J. Panek, A. Jezierska, Effects of H-Bonding Strength in Anilide/Aniline Complexes on the Nature of their Interactions – Applications of SAPT, AIM and NBO Theories. 20th International Conference on Chemical Thermodynamics. Warsaw, Poland, 03-08.08.2008.
- T.M. Krygowski, H. Szatyłowicz, Structure and Properties of Organic Molecules. Central European School on Physical Organic Chemistry. Karpacz, Poland, 08-12.07.2008.
- H. Szatyłowicz, T.M. Krygowski, J.J. Panek, A. Jezierska, Structure and Properties of Organic Molecules. Central European School on Physical Organic Chemistry. Karpacz, Poland, 08-12.07.2008.
- Krygowski, T. M., Szatyłowicz, H., Aromaticity - what does it mean? Computation in modern science and engineering: proceedings of the international conference of computational methods in sciences and engineering. AIP Conference Proceedings 963. Corfu, Greece, 25-30.09.2007.
- Krygowski, T. M., Zachara-Horeglad, J. E., Szatyłowicz, H., Distant consequences of hydrogen bonds. XVII International Conference "Horizons in Hydrogen Bond Research". Saint-Petersburg, Russia, 01-08.09.2007.
- Szatyłowicz, H., Modeling the intermolecular H-bonded systems of aniline derivatives with varying strength of interaction. XVII International Conference "Horizons in Hydrogen Bond Research". Saint-Petersburg, Russia, 01-08.09.2007.
- Szatyłowicz, H., Krygowski, T. M., Effect of the nature and strength of H-bonding in anilide/aniline/anilinium complexes on the electronegativity of NH/NH2/NH3 groups. Energetics in chemistry. Central European School on Physical Organic Chemistry. Karpacz, Poland, 04-09.06.2007.
- Szatyłowicz, H., Krygowski, T. M., Varying electronegativity of OH/O- groups depending on the nature and strength of H-bonding in phenol/phenolate involved in H-bond complexation. XVIII International Conference on Physical Organic Chemistry. Warsaw, Poland, 20-25.08.2006.
- Krygowski, T. M., Zachara, J. E., Szatyłowicz, H., Distant Consequences of Hydrogen Bonds. 8th Latin American Conference on Physical Organic Chemistry. Florianopolis, Brazylia, 9-14.10 2005.
- Szatyłowicz, H., Krygowski, T. M., Zachara, J. E., How H-bonding Modifies Structure and Aromaticity in Variously Substituted Phenol Complexes with Bases. International Conference on Hydrogen Bonding. Moscow, Klyaz'ma, Russia, 6-10.10.2004.
- Szatyłowicz, H., Krygowski, T. M., How H-Bonding Modifies Molecular Structure in the Vicinity of Hydrogen Donating Group. The Case of Phenol Derivatives Interacting with Nitrogen and Oxygen Bases. The Tenth International Conference on Correlation Analysis in Chemistry. Busan, Korea, 22-27.08.2004.
- Krygowski, T. M., Szatyłowicz, H., Zachara, J. E., How H-bonding Affects Aromaticity of the Ring in Variously Substituted Phenol Complexes with Bases. 17th IUPAC Conference on Physical Organic Chemistry. Shanghai, China, 15-20.08.2004.
- Krygowski, T. M., Szatyłowicz, H., Zachara, J. E., How H-bonding Affects Aromaticity of the Ring in the Case of Phenol and p-Nitrophenol Complexes - a B3LYP/6-311+G** Study. 17th IUPAC Conference on Physical Organic Chemistry. Shanghai, China, 15-20.08.2004.
- Krygowski, T. M., Zachara, J. E., Szatyłowicz, H., An Attempt to Apply the C-O Bond Length in Phenols as a Qualitative Measure of H-bond Strength. 17th IUPAC Conference on Physical Organic Chemistry. Shanghai, China, 15-20.08.2004.
- Krygowski, T. M., Zachara, J. E., Szatyłowicz, H., The Influence of Intermolecular H-bond Formation on Aromaticity of the Ring in Phenol and p-Nitrophenol Complexes with Base, a DFT Study. International Conference on Hydrogen Bonding. Moscow, Klyaz'ma, Russia, 6-10.10.2004.
- Zachara, J. E., Szatyłowicz, H., Krygowski, T. M., Geometry Changes as H-bond Strength Measure in p-Nitrophenol. Base Complexes. Nowe Materiały Molekularne. Szkoła Fizykochemii Organicznej. Polanica Zdrój, Polska, 7-11.06.2004.
