Do diradicals behave like radicals?

T Stuyver, B Chen, T Zeng, P Geerlings… - Chemical …, 2019 - ACS Publications
This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …

Reverse bond-length alternation in cumulenes: candidates for increasing electronic transmission with length

MH Garner, W Bro-Jørgensen… - The Journal of …, 2018 - ACS Publications
Single-molecule conductance generally decays exponentially with the length of the
molecule when the transport mechanism is a coherent tunneling process. However, it was …

On Entangled Singlet Pure Diradicals

G Trinquier, G David, E Veillon… - The Journal of Physical …, 2024 - ACS Publications
This work addresses a class of conjugated hydrocarbons that are expected to be singlet
diradicals according to the topological Hückel Hamiltonian while possibly satisfying full on …

A spin–flip study of the diradical isomers of pyrrole, furan, and thiophene

Z Chen, S Mendoza-Gomez… - The Journal of …, 2024 - pubs.aip.org
Heteroaromatic species are commonly found in complex gaseous mixtures, from tobacco
smoke to petroleum and asphaltene combustion products. At high temperatures, C–H bond …

Designing a visible light-mediated double photoswitch: a combination of biradical and azobenzene structural motifs that can be switched independently

Y Pilopp, H Beer, J Bresien, D Michalik, A Villinger… - Chemical …, 2025 - pubs.rsc.org
A new molecular switch is presented that combines both biradical and azobenzene motifs to
perform visible light-induced constitutional and stereo-isomerisation within the same …

Captodative substitution enhances the diradical character of compounds, reduces aromaticity, and controls single-molecule conductivity patterns: A valence bond …

T Stuyver, D Danovich, S Shaik - The Journal of Physical …, 2019 - ACS Publications
The present contribution uses a valence bond (VB) perspective to consider the captodative
substitution strategy, a method to enhance the diradical character of (potentially aromatic) …

In Search of Entangled Singlet Pure Diradicals

G Trinquier, JP Malrieu - The Journal of Physical Chemistry A, 2024 - ACS Publications
Recent work has documented conjugate polycyclic hydrocarbons presenting unusual
properties: accepting full on-bond electron pairing, they could be considered as closed-shell …

Redox‐active ligands as a challenge for electronic structure methods

U Rastetter, A Jacobi von Wangelin… - Journal of …, 2023 - Wiley Online Library
To improve the catalytic activity of 3 d transition metal catalysts, redox‐active ligands are a
promising tool. These ligands influence the oxidation state of the metal center as well as the …

Exchange Spin Coupling in Optically Excited States

T Steenbock, LLM Rybakowski, D Benner… - Journal of Chemical …, 2022 - ACS Publications
In optically excited states in molecules and materials, coupling between local electron spins
plays an important role for their photoemission properties and is interesting for potential …

Symmetric and non-symmetric anthracen-diyl bis (alkylidynes)

BJ Frogley, AF Hill, SS Welsh - Dalton Transactions, 2021 - pubs.rsc.org
Three examples of 9-bromo-10-(alkylidynyl) anthracenes,[W {CC (C6H4) 2CBr}(CO) 2
(L)](L= hydrotris (dimethylpyrazol-1-yl) borate Tp*, hydrotris (pyrazol-1-yl) borate Tp …