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 …
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 …
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 …
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 …
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 …
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 …
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 …
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
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 …
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 …
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 …
achieving planar hypercoordination. Herein, we show that σ-delocalization could be …