Electrophilicity index revisited

R Pal, PK Chattaraj - Journal of Computational Chemistry, 2023 - Wiley Online Library
This review aims to be a comprehensive, authoritative, critical, and accessible review of
general interest to the chemistry community; because the electrophilicity index is a very …

Catalytic SNAr Hydroxylation and Alkoxylation of Aryl Fluorides

QK Kang, Y Lin, Y Li, L Xu, K Li, H Shi - Angewandte Chemie, 2021 - Wiley Online Library
Nucleophilic aromatic substitution (SNAr) is a powerful strategy for incorporating a
heteroatom into an aromatic ring by displacement of a leaving group with a nucleophile, but …

A rare hetero-bimetallic Zn (II)/Ca (II) Schiff base complex: Synthesis, crystal structure, DFT, molecular docking and unveiling antimicrobial activity

D Majumdar, D Das, S Nag, M Bhattacharyya… - Journal of Molecular …, 2020 - Elsevier
A new hetero-bimetallic Zn (II)/Ca (II) complex,[Zn 2 (L OMe-pn) 2 (ƞ 1-NCS) 2 Ca](1) has
been synthesized using a potentially hexadentate N 2 O 4 proligand, H 2 L OMe-pn= N, N …

Cavity Quantum Electrodynamics Enables para- and ortho-Selective Electrophilic Bromination of Nitrobenzene

BM Weight, DJ Weix, ZJ Tonzetich… - Journal of the …, 2024 - ACS Publications
Coupling molecules to a quantized radiation field inside an optical cavity has shown great
promise to modify chemical reactivity. In this work, we show that the ground-state selectivity …

Crystallographic and first‐principles density functional theory study on the structure, noncovalent interactions, and chemical reactivity of 1, 5‐benzodiazepin‐2‐ones …

M Hajji, H Mtiraoui, N Amiri… - … Journal of Quantum …, 2019 - Wiley Online Library
The present work arose out of a desire to fundamentally understand the molecular geometry,
weak interactions, electron density delocalization, and chemical reactivity features of 1, 5 …

A newly synthesized nitrogen‐rich derivative of bicyclic quinoxaline—Structural and conceptual DFT reactivity study

N Abad, M Hajji, Y Ramli, M Belkhiria… - Journal of Physical …, 2020 - Wiley Online Library
Novel nitrogen‐rich compound featured bicyclic quinoxaline as a basic core structure has
been synthesized, 1‐{[1‐(3‐azido‐2‐hydroxypropyl)‐1H‐1, 2, 3‐triazol‐4‐yl] methyl}‐3 …

Investigating haloacetic acids-human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking

C Wu, Y Wang, X Cai, Y Wu, E Du, L Zheng… - Journal of Molecular …, 2024 - Elsevier
Haloacetic acid (HAAs) has been shown in studies to be teratogenic and mutagenic. The
toxicity of HAAs to macromolecules and their mechanism of action are still unclear. To further …

Mechanistic and thermodynamic studies on directing group-assisted copper-catalyzed α-C (sp2)− H amination of aryl amines with alkylamines

J Cui, W Zheng, P Jiao, H Jin - Journal of Organometallic Chemistry, 2024 - Elsevier
In mechanistic, three possible pathways of α-C (sp [2])− H functionalization amination of
picolinamide with morpholine catalyzed by Cu (OAc) 2/O 2 in p-xylene were studied …

Electrophilic aromatic substitution

GW Weaver - Organic Reaction Mechanisms 2019: An annual …, 2023 - Wiley Online Library
The significance of aromatic and heterocyclic compounds in both industry and academia
ensures that investigations into new methods of electrophilic aromatic substitution (EAS) and …

Synthesis and structural studies of hexafluorophosphate-based organic salts: A combined experimental and computational analysis

M Belkhiria, M Hajji, A Mechria, TFC Cruz… - Journal of Molecular …, 2020 - Elsevier
Abstract The neutral ligands 2-(N-2, 6-dimethylphenylformimino) furan (L1), 2-(N-2, 6-
diisopropylphenylformimino) furan (L2), 2-(N-2, 6-dimethylphenylformimino) thiophene (L3) …