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 …

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 …

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

Y Mao, M Head-Gordon, Y Shao - Chemical science, 2018 - pubs.rsc.org
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 …

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 …

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 …

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 …

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 …

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 …

Assessment of the electron donor properties of substituted phenanthroline ligands in molybdenum carbonyl complexes using molecular electrostatic potentials

GS Remya, CH Suresh - New Journal of Chemistry, 2018 - pubs.rsc.org
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 …

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 …