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 …

The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13 C NMR chemical shifts in substituted benzenes

RV Viesser, LC Ducati, CF Tormena, J Autschbach - Chemical science, 2017 - pubs.rsc.org
Effects of electron-donating (R= NH2) and electron-withdrawing (R= NO2) groups on 13C
NMR chemical shifts in R-substituted benzene are investigated by molecular orbital …

Synthesis and antitubercular activity of new N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(nitroheteroaryl)carboxamides

R Martínez, GJN Zamudio… - Heterocyclic …, 2019 - degruyter.com
Nitro-substituted heteroaromatic carboxamides 1a-e were synthesized and tested against
three Mycobacterium tuberculosis cell lines. The activities can be explained in terms of the …

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

H Szatylowicz, A Jezuita, K Ejsmont, TM Krygowski - Structural Chemistry, 2017 - Springer
Electron-accepting properties of the nitro group were studied in a series of meta-and para-X-
substituted nitrobenzene derivatives (X= NMe 2, NH 2, OH, OMe, CH 3, H, F, Cl, CF 3, CN …

Synthesis, Antioxidant, and Antibacterial Activities of Two Novel Series of 3, 5-Disubstituted Isoxazole Ether-Linked Isoxazolines and 3, 5-Disubstituted Pyrazole Ether …

EAM Saleh, SY Kotian, AM Al Dawsari, I Hassan… - Russian Journal of …, 2022 - Springer
Two short novel series of five membered heterocyclic 3, 5-disubstituted–Isoxazole ether-
linked Isoxazoline derivatives (Xa–f) and 3, 5-disubstituted-Pyrazole ether-linked …

Dependence of the substituent energy on the level of theory

M Jabłoński, TM Krygowski - Journal of Computational …, 2021 - Wiley Online Library
Most often, the substituent effects are described using rather troublesome Hammett
constants. Quite recently, it has been proposed to use the so‐called substituent energy …

[HTML][HTML] Assessment of electrostatic discharge sensitivity of nitrogen-rich heterocyclic energetic compounds and their salts as high energy-density dangerous …

MH Keshavarz, SH Bani, R Bakhtiari, SH Hosseini - Defence Technology, 2024 - Elsevier
Nitrogen-rich heterocyclic energetic compounds (NRHECs) and their salts have witnessed
widespread synthesis in recent years. The substantial energy-density content within these …

[HTML][HTML] Proximity effects: structural implications and quantum-chemical description. Review.

A Jezuita, PA Wieczorkiewicz, TM Krygowski… - Journal of Molecular …, 2024 - Elsevier
Proximity effects occur between vicinal functional groups or between a group and a specific
molecular fragment in close proximity, for example an endocyclic N atom in the ortho …

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

H Szatylowicz, A Jezuita, K Ejsmont… - The Journal of …, 2017 - ACS Publications
An application of quantum chemical modeling allowed us to investigate a substituent effect
on a σ and π electron structure of a ring and the nitro group in a series of meta-and para-X …