Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

CH Suresh, GS Remya… - Wiley Interdisciplinary …, 2022 - Wiley Online Library
The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …

Aromaticity: Quo Vadis

G Merino, M Sola, I Fernández, C Foroutan-Nejad… - Chemical …, 2023 - pubs.rsc.org
Aromaticity is one of the most deeply rooted concepts in chemistry. But why, if two-thirds of
existing compounds can be classified as aromatic, is there no consensus on what …

Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster

J Poater, S Escayola, A Poater, F Teixidor… - Journal of the …, 2023 - ACS Publications
3D-aromatic molecules with (distorted) tetrahedral, octahedral, or spherical structures are
much less common than typical 2D-aromatic species or even 2D-aromatic-in-3D systems …

Magnetic criteria of aromaticity

R Gershoni-Poranne, A Stanger - Chemical Society Reviews, 2015 - pubs.rsc.org
This review describes the current state of magnetic criteria of aromaticity. The introduction
contains the fundamentals of ring currents in aromatic and antiaromatic systems, followed by …

Quantifying aromaticity with electron delocalisation measures

F Feixas, E Matito, J Poater, M Solà - Chemical Society Reviews, 2015 - pubs.rsc.org
Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …

Porphyrinoids, a unique platform for exploring excited-state aromaticity

J Kim, J Oh, A Osuka, D Kim - Chemical Society Reviews, 2022 - pubs.rsc.org
Recently, Baird (anti) aromaticity has been referred to as a description of excited-state (anti)
aromaticity. With the term of Baird's rule, recent studies have intensively verified that the …

[PDF][PDF] Rigidifying nonplanar perylene diimides by ring fusion toward geometry-tunable acceptors for high-performance fullerene-free solar cells

H Zhong, CH Wu, CZ Li, J Carpenter, CC Chueh… - Adv. Mater, 2016 - researchgate.net
DOI: 10.1002/adma. 201504120 separation and transfer, and ultimately achieve superior
photovoltaic properties.[25] It is important to note that nonplanar molecular geometry is …

Relief of excited-state antiaromaticity enables the smallest red emitter

H Kim, W Park, Y Kim, M Filatov, CH Choi… - Nature …, 2021 - nature.com
It is commonly accepted that a large π-conjugated system is necessary to realize low-energy
electronic transitions. Contrary to this prevailing notion, we present a new class of light …

Photochemistry Driven by Excited‐State Aromaticity Gain or Antiaromaticity Relief

J Yan, T Slanina, J Bergman… - Chemistry–A European …, 2023 - Wiley Online Library
Gain of aromaticity or relief of antiaromaticity along a reaction path are important factors to
consider in mechanism studies. Analysis of such changes along potential energy surfaces …

Oxidative cyclo-rearrangement of helicenes into chiral nanographenes

C Shen, G Zhang, Y Ding, N Yang, F Gan… - Nature …, 2021 - nature.com
Nanographenes are emerging as a distinctive class of functional materials for electronic and
optical devices. It is of remarkable significance to enrich the precise synthetic chemistry for …