List of works - Halina Szatylowicz

Aromaticity from the viewpoint of molecular geometry: application to planar systems

scientific article published on 29 April 2014

Aromaticity of H-bonded and metal complexes of guanine tautomers

Aromaticity of acenes: the model of migrating π-circuits

article

Characterizing the strength of individual hydrogen bonds in DNA base pairs

scientific article published on 19 November 2010

Classical and Reverse Substituent Effects in Substituted Anthrol Derivatives

scientific article published on 25 January 2019

Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives

Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding.

scientific article

Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters

Dependence of the Substituent Effect on Solvent Properties.

scientific article published on 29 January 2018

Effect of H-bonding and complexation with metal ions on the π-electron structure of adenine tautomers.

scientific article published on 25 November 2013

Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs

scientific article published on 09 July 2020

Effect of the H-bonding on aromaticity of purine tautomers

scientific article published on 04 April 2012

Effect of the substituent and hydrogen bond on the geometry and electronic properties of OH and O(-) groups in para-substituted phenol and phenolate derivatives.

scientific article published in October 2010

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.

scientific article

How H-bonding affects aromaticity of the ring in variously substituted phenol complexes with bases. 4. Molecular geometry as a source of chemical information.

scientific article published in November 2004

How H-bonding modifies molecular structure and pi-electron delocalization in the ring of pyridine/pyridinium derivatives involved in H-bond complexation.

scientific article

How OH and O– groups affect electronic structure of meta-substituted and para-substituted phenols and phenolates

article published in 2017

How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn-Sham molecular orbital theory and Voronoi deformation density analysis

scientific article published on 01 April 2016

How the Shape of the NH2Group Depends on the Substituent Effect and H-Bond Formation in Derivatives of Aniline

scientific article published on 01 January 2007

Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives

scientific article published on 16 December 2011

Hydroxyl group as a substituent with varying electronic properties: effect of strength of H-bonding on charge density changes in Ph-OH…F⁻ complexes.

scientific article published on 11 April 2010

Impact of the Substituents on the Electronic Structure of the Four Most Stable Tautomers of Purine and Their Adenine Analogues

scientific article published on 12 May 2020

Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives

scientific article published on 01 May 2017

Interactions of polar hydrogen bond donor solvents with ions: a theoretical study

Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes.

scientific article published on 27 April 2011

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

scientific article

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

scientific article published on 20 April 2007

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

scientific article published in October 2004

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.

scientific article published in May 2005

Most of the field/inductive substituent effect works through the bonds

scientific article published on 19 November 2019

Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs

scientific article published on 13 August 2020

Routes of π-Electron Delocalization in 4-Substituted-1,2-benzoquinones†

scientific article published on 23 December 2010

Substituent Effect on the σ- and π-Electron Structure of the Nitro Group and the Ring in Meta- and Para-Substituted Nitrobenzenes.

scientific article published on 16 June 2017

Tautomerisation of thymine acts against the Hückel 4N + 2 rule. The effect of metal ions and H-bond complexations on the electronic structure of thymine

scientific article published on 01 September 2014

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

scientific article

The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.

scientific article

Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects

Toward the Physical Interpretation of Inductive and Resonance Substituent Effects and Reexamination Based on Quantum Chemical Modeling

scientific article published on 26 October 2017

Towards physical interpretation of substituent effects: the case of N- and C3-substituted pyrrole derivatives

Towards physical interpretation of substituent effects: the case of meta- and para-substituted anilines

scientific article published on 01 April 2016

Varying electronegativity of OH/O- groups depending on the nature and strength of H-bonding in phenol/phenolate involved in H-bond complexation

scientific article published on 01 June 2006

List of works by Halina Szatylowicz

Aromaticity from the viewpoint of molecular geometry: application to planar systems

Aromaticity of H-bonded and metal complexes of guanine tautomers

Aromaticity of acenes: the model of migrating π-circuits

Characterizing the strength of individual hydrogen bonds in DNA base pairs

Classical and Reverse Substituent Effects in Substituted Anthrol Derivatives

Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives

Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding.

Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters

Dependence of the Substituent Effect on Solvent Properties.

Effect of H-bonding and complexation with metal ions on the π-electron structure of adenine tautomers.

Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs

Effect of the H-bonding on aromaticity of purine tautomers

Effect of the substituent and hydrogen bond on the geometry and electronic properties of OH and O(-) groups in para-substituted phenol and phenolate derivatives.

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.

How H-bonding affects aromaticity of the ring in variously substituted phenol complexes with bases. 4. Molecular geometry as a source of chemical information.

How H-bonding modifies molecular structure and pi-electron delocalization in the ring of pyridine/pyridinium derivatives involved in H-bond complexation.

How OH and O– groups affect electronic structure of meta-substituted and para-substituted phenols and phenolates

How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn-Sham molecular orbital theory and Voronoi deformation density analysis

How the Shape of the NH2Group Depends on the Substituent Effect and H-Bond Formation in Derivatives of Aniline

Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives

Hydroxyl group as a substituent with varying electronic properties: effect of strength of H-bonding on charge density changes in Ph-OH…F⁻ complexes.

Impact of the Substituents on the Electronic Structure of the Four Most Stable Tautomers of Purine and Their Adenine Analogues

Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives

Interactions of polar hydrogen bond donor solvents with ions: a theoretical study

Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes.

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

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

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

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.

Most of the field/inductive substituent effect works through the bonds

Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs

Routes of π-Electron Delocalization in 4-Substituted-1,2-benzoquinones†

Substituent Effect on the σ- and π-Electron Structure of the Nitro Group and the Ring in Meta- and Para-Substituted Nitrobenzenes.

Tautomerisation of thymine acts against the Hückel 4N + 2 rule. The effect of metal ions and H-bond complexations on the electronic structure of thymine

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.

Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects

Toward the Physical Interpretation of Inductive and Resonance Substituent Effects and Reexamination Based on Quantum Chemical Modeling

Towards physical interpretation of substituent effects: the case of N- and C3-substituted pyrrole derivatives

Towards physical interpretation of substituent effects: the case of meta- and para-substituted anilines

Varying electronegativity of OH/O- groups depending on the nature and strength of H-bonding in phenol/phenolate involved in H-bond complexation

Why 1,2-quinone derivatives are more stable than their 2,3-analogues?