Substituent effects of nitro group in cyclic compounds
A Jezuita, K Ejsmont, H Szatylowicz - Structural Chemistry, 2021 - Springer
Numerous studies on nitro group properties are associated with its high electron-
withdrawing ability, by means of both resonance and inductive effect. The substituent effect …
withdrawing ability, by means of both resonance and inductive effect. The substituent effect …
On the relations between aromaticity and substituent effect
H Szatylowicz, A Jezuita, TM Krygowski - Structural Chemistry, 2019 - Springer
Aromaticity/aromatic and substituent/substituent effects belong to the most commonly used
terms in organic chemistry and related fields. The quantitative description of aromaticity is …
terms in organic chemistry and related fields. The quantitative description of aromaticity is …
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis
It is common to introduce electron-donating or electron-withdrawing substituent groups into
functional conjugated molecules (such as dyes) to tune their electronic structure properties …
functional conjugated molecules (such as dyes) to tune their electronic structure properties …
Sigma hole potentials as tools: quantifying and partitioning substituent effects
KJ Donald, N Pham… - The Journal of Physical …, 2023 - ACS Publications
Empirical substituent constants, such as the Hammett parameters, have found important
utility in organic and other areas of chemistry. They are useful both in predicting the impact …
utility in organic and other areas of chemistry. They are useful both in predicting the impact …
Atomic charges in describing properties of aromatic molecules
V Nikolova, D Cheshmedzhieva, S Ilieva… - The Journal of organic …, 2019 - ACS Publications
The performance of four frequently employed population analysis methods is assessed by
comparisons with experimentally derived properties of monosubstituted benzene …
comparisons with experimentally derived properties of monosubstituted benzene …
Toward the physical interpretation of inductive and resonance substituent effects and reexamination based on quantum chemical modeling
H Szatylowicz, A Jezuita, T Siodła, KS Varaksin… - ACS …, 2017 - ACS Publications
An application of a charge of the substituent active region concept to 1-Y, 4-X-disubstituted
derivatives of bicyclo [2.2. 2] octane (BCO)[where Y= NO2, COOH, OH, and NH2 and X …
derivatives of bicyclo [2.2. 2] octane (BCO)[where Y= NO2, COOH, OH, and NH2 and X …
Effect of the solvent and substituent on tautomeric preferences of amine-adenine tautomers
A Jezuita, PA Wieczorkiewicz, H Szatylowicz… - ACS …, 2021 - ACS Publications
Adenine is one of the basic molecules of life; it is also an important building block in the
synthesis of new pharmaceuticals, electrochemical (bio) sensors, or self-assembling …
synthesis of new pharmaceuticals, electrochemical (bio) sensors, or self-assembling …
Towards a physical interpretation of substituent effect: Quantum chemical interpretation of Hammett substituent constants
KS Varaksin, H Szatylowicz, TM Krygowski - Journal of Molecular Structure, 2017 - Elsevier
Quantitative description of substituent effects is of a great importance especially in organic
chemistry and QSAR-type treatments. The proposed approaches: substituent effect …
chemistry and QSAR-type treatments. The proposed approaches: substituent effect …
Assessment of the electron donor properties of substituted phenanthroline ligands in molybdenum carbonyl complexes using molecular electrostatic potentials
The relevance of substituent effects in the design and development of novel molecules has
considerable interest in many industrial and synthetic reactions in organic chemistry …
considerable interest in many industrial and synthetic reactions in organic chemistry …
Study of the influence of intermolecular interaction on classical and reverse substituent effects in para-substituted phenylboranes
M Jabłoński, TM Krygowski - New Journal of Chemistry, 2020 - pubs.rsc.org
Using two families of XC6H4BH2⋯ SiH4 and XC6H4BH2⋯ SiMeH3 dimers where X
represents 18 different substituents featuring a wide range of electronic properties, from …
represents 18 different substituents featuring a wide range of electronic properties, from …