Calculations of magnetically induced current densities: theory and applications

D Sundholm, H Fliegl… - Wiley Interdisciplinary …, 2016 - Wiley Online Library
A review of computational studies of magnetically induced current density susceptibilities in
molecules and their relation to experiments is presented. The history of the investigation of …

Recent developments and future prospects of all-metal aromatic compounds

JM Mercero, AI Boldyrev, G Merino… - Chemical Society …, 2015 - pubs.rsc.org
The usefulness of aromaticity/antiaromaticity concepts to foresee structural stability patterns
and salient features of the electronic structure of small inorganic and all-metal rings has …

φ-Aromaticity in prismatic {Bi6}-based clusters

B Peerless, A Schmidt, YJ Franzke, S Dehnen - Nature Chemistry, 2023 - nature.com
The occurrence of aromaticity in organic molecules is widely accepted, but its occurrence in
purely metallic systems is less widespread. Molecules comprising only metal atoms (M) are …

Magnetic Antiaromaticity─ Paratropicity─ Does Not Necessarily Imply Instability

C Foroutan-Nejad - The Journal of Organic Chemistry, 2023 - ACS Publications
Magnetically induced ring currents are a conventional tool for the characterization of
aromaticity. Dia-and paratropic currents are thought to be associated with stabilization …

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

DW Szczepanik, M Andrzejak… - Physical Chemistry …, 2017 - pubs.rsc.org
In this study the recently developed electron density of delocalized bonds (EDDB) is used to
define a new measure of aromaticity in molecular rings. The relationships between bond …

[{Th(C8H8)Cl2}3]2− is stable but not aromatic

BJR Cuyacot, C Foroutan-Nejad - Nature, 2022 - nature.com
The term aromaticity in chemistry is reminiscent of symmetric, exceptionally stable structures
that have delocalized electrons that sustain diamagnetic ring currents in response to …

Advances in cluster superatoms for a 3D periodic table of elements

Z Luo, S Lin - Coordination Chemistry Reviews, 2024 - Elsevier
Clusters that mimic elemental atoms in the periodic table are known as superatoms which
open up a new window to design functional materials and catalysts by atomic construction …

Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments

M Orozco-Ic, L Soriano-Agueda, D Sundholm… - Chemical …, 2024 - pubs.rsc.org
This study delves into the magnetic response of core electrons and their influence on the
global magnetic response of planar and three-dimensional systems containing heavy …

Aromaticity, the Hückel 4 n+ 2 rule and magnetic current

L Zhao, R Grande‐Aztatzi, C Foroutan‐Nejad… - …, 2017 - Wiley Online Library
Quantum chemical calculations using density functional theory and correlated ab initio
methods of the 10 π‐electron systems (N6H6) 2+ and C2N4H6 show that the planar forms …

Planar pentacoordinate s-block metals

M Wang, AJ Kalita, M Orozco-Ic, G Yan, C Chen… - Chemical …, 2023 - pubs.rsc.org
The presence of a delocalized π-bond is often considered an essential criterion for
achieving planar hypercoordination. Herein, we show that σ-delocalization could be …