Search Results - "Wieczorkiewicz, Pawel A."

Substituent Effects from the Point of View of Energetics and Molecular Geometry in Acene, Polyene, and Polyyne Derivatives by Shahamirian, Mozhgan, Wieczorkiewicz, Paweł A., Krygowski, Tadeusz M., Szatylowicz, Halina

“…The substituent effect (SE) is one of the most important topics in organic chemistry and related fields, and Hammett constants (σ) are commonly used to…”
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Intramolecular Interactions in Derivatives of Uracil Tautomers by Wieczorkiewicz, Paweł A, Krygowski, Tadeusz M, Szatylowicz, Halina

“…The influence of solvents on intramolecular interactions in 5- or 6-substituted nitro and amino derivatives of six tautomeric forms of uracil was investigated…”
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Energetic and Geometric Characteristics of the Substituents: Part 2: The Case of NO2, Cl, and NH2 Groups in Their Mono-Substituted Derivatives of Simple Nitrogen Heterocycles by Wieczorkiewicz, Paweł A., Szatylowicz, Halina, Krygowski, Tadeusz M.

“…Variously substituted N-heterocyclic compounds are widespread across bio- and medicinal chemistry. The work aims to computationally evaluate the influence of…”
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Unraveling the Push‐Pull Effect in Acenes, Polyenes and Polyynes by Wieczorkiewicz, Paweł A., Shahamirian, Mozhgan, Kupka, Teobald, Makieieva, Natalina, Krygowski, Tadeusz M., Szatylowicz, Halina

“…Substituent effects (SEs) are fundamental for predicting molecular reactivity, while polyene, polyyne and acene derivatives are precursors to compounds with…”
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Influence of the Solvent on the Stability of Aminopurine Tautomers and Properties of the Amino Group by Jezuita, Anna, Wieczorkiewicz, Paweł A, Krygowski, Tadeusz M, Szatylowicz, Halina

“…Amino derivatives of purine (2-, 6-, 8-, and N-NH ) have found many applications in biochemistry. This paper presents the results of a systematic computational…”
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Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs by Wieczorkiewicz, Paweł A, Szatylowicz, Halina, Krygowski, Tadeusz M

“…The electronic structure of substituted molecules is governed, to a significant extent, by the substituent effect (SE). In this paper, SEs in selected nucleic…”
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Energetic and geometric characteristics of the substituents. Part 1. The case of NO2 and NH2 groups in their mono-substituted derivatives of simple benzenoid hydrocarbons by Wieczorkiewicz, Paweł A., Szatylowicz, Halina, Krygowski, Tadeusz M.

“…Simple polycyclic aromatic hydrocarbons, substituted by strongly electron-donating (NH 2 ) and withdrawing (NO 2 ) groups, are studied employing density…”
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Energetic and Geometric Characteristics of Substituents, Part 3: The Case of NO2 and NH2 Groups in Their Mono-Substituted Derivatives of Six-Membered Heterocycles by Wieczorkiewicz, Paweł A., Szatylowicz, Halina, Krygowski, Tadeusz M.

“…Substituted heterocyclic arenes play important roles in biochemistry, catalysis, and in the design of functional materials. Exemplary six-membered…”
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Solvent Effect on the Stability and Reverse Substituent Effect in Nitropurine Tautomers by Jezuita, Anna, Wieczorkiewicz, Paweł A., Szatylowicz, Halina, Krygowski, Tadeusz M.

“…The solvent effect on the stability and electron-accepting properties (EA) of the nitro group attached to the C2, C6, or C8 position of nitropurine NH…”
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Proximity effects: Structural implications and quantum-chemical description. Review by Jezuita, Anna, Wieczorkiewicz, Paweł A., Krygowski, Tadeusz M., Szatylowicz, Halina

“…•Both aspects of proximity effects are shown: through-bond and through-space interactions.•Quantum-chemistry methods enable detailed characterization of…”
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Substituent Effect versus AromaticityA Curious Case of Fulvene Derivatives by Wieczorkiewicz, Pawel A., Zborowski, Krzysztof K., Krygowski, Tadeusz M., Szatylowicz, Halina

“…A computational study on amino- and nitro-substituted penta- and heptafulvenes reveals the interplay between the aromaticity and the substituent effect (SE)…”
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Aromaticity Concepts Derived from Experiments by Szatylowicz, Halina, Wieczorkiewicz, Paweł A., Krygowski, Tadeusz M.

“…Aromaticity, a very important term in organic chemistry, has never been defined unambiguously. Various ways to describe it come from different phenomena that…”
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Energetic and Geometric Characteristics of the Substituents: Part 2: The Case of NO 2 , Cl, and NH 2 Groups in Their Mono-Substituted Derivatives of Simple Nitrogen Heterocycles by Wieczorkiewicz, Paweł A, Szatylowicz, Halina, Krygowski, Tadeusz M

“…Variously substituted N-heterocyclic compounds are widespread across bio- and medicinal chemistry. The work aims to computationally evaluate the influence of…”
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