On the Bonding Nature in the Crystalline Tri‐Thorium Cluster: Core‐Shell Syngenetic σ‐Aromaticity

X Lin, Y Mo - Angewandte Chemie International Edition, 2022 - Wiley Online Library
A unique thorium‐thorium bond was observed in the crystalline tri‐thorium cluster [{Th (η8‐
C8H8)(μ3‐Cl) 2} 3 {K (THF) 2} 2]∞, though the claim of σ‐aromaticity for Th3 bond has been …

Which NICS method is most consistent with ring current analysis? Assessment in simple monocycles

R Báez-Grez, L Ruiz, R Pino-Rios, W Tiznado - RSC advances, 2018 - pubs.rsc.org
The aromaticity of benzene, Al42− cluster, cyclopropane, borazine and planar
cyclooctatetraene (COT) was analyzed according to different strategies based on nucleus …

Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity

X Lin, W Wu, Y Mo - Journal of the American Chemical Society, 2023 - ACS Publications
The Möbius rule predicts that a planar four-membered metallacycle can be aromatic with
four mobile electrons, but such a simple ring has escaped recognition because it usually …

Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria

JJ Torres-Vega, A Vásquez-Espinal… - Inorganic …, 2014 - ACS Publications
Although aromaticity is a concept in chemistry, in the last years, special efforts have been
carried out in order to propose theoretical strategies to quantify it as a property of molecular …

On the NICS limitations to predict local and global current pathways in polycyclic systems

D Inostroza, V García, O Yañez… - New Journal of …, 2021 - pubs.rsc.org
Here, we analyze the possibility of predicting local and global current densities in a series of
bicyclic hydrocarbons with 4n and 4n+ 2 π-electrons from the nucleus-independent …

Interpretation of electron delocalization in benzene, cyclobutadiene, and borazine based on visualization of individual molecular orbital contributions to the induced …

ND Charistos, AG Papadopoulos… - The Journal of Physical …, 2014 - ACS Publications
The magnetic response of the valence molecular orbitals (MOs) of benzene, cyclobutadiene,
and borazine to an external magnetic field has been visualized by calculating the chemical …

Bonding in a Crystalline Tri‐Thorium Cluster: Not σ‐Aromatic But Still Unique

DW Szczepanik - Angewandte Chemie, 2022 - Wiley Online Library
Very recently, Boronski et al. reported the first thorium–thorium bond in a crystalline cluster
prepared under normal experimental conditions. By using a range of experimental …

Carbon rings decorated with group 14 elements: New aromatic clusters containing planar tetracoordinate carbon

O Yañez, A Vásquez-Espinal, R Báez-Grez… - New Journal of …, 2019 - pubs.rsc.org
A simple and chemically intuitive approach is used to design ptC-containing E–C clusters
(E= Si–Pb). This approach consists in replacing three or two consecutive protons from an …

A theoretical investigation on boron–ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide

M Ghara, S Pan, PK Chattaraj - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The role of boron–ligand cooperation in activating molecular hydrogen by a set of six
frustrated Lewis pair (FLP) systems is explored using density functional theory. The results …

Aromaticity in heterocyclic analogues of benzene: Dissected NICS and current density analysis

R Báez‐Grez, WA Rabanal‐León… - Journal of Physical …, 2019 - Wiley Online Library
The magnetic aromaticity of 6‐membered monoheterocycles containing Group 13 to 16
elements (C5H5X, where X= SiH, GeH, N, P, As, O+, S+, Se+) was assessed by using 2 …