Carbon-based nanostructures as a versatile platform for tunable π-magnetism

DG de Oteyza, T Frederiksen - Journal of Physics: Condensed …, 2022 - iopscience.iop.org
Emergence of π-magnetism in open-shell nanographenes has been theoretically predicted
decades ago but their experimental characterization was elusive due to the strong chemical …

Electro-optical π-radicals: design advances, applications and future perspectives

P Murto, H Bronstein - Journal of Materials Chemistry C, 2022 - pubs.rsc.org
The unique open-shell electronic structure of neutral π-radicals has inspired research on
novel molecular materials for over a century. In recent years, rapid development in carbon …

Uncovering the triplet ground state of triangular graphene nanoflakes engineered with atomic precision on a metal surface

J Li, S Sanz, J Castro-Esteban, M Vilas-Varela… - Physical Review Letters, 2020 - APS
Graphene can develop large magnetic moments in custom-crafted open-shell
nanostructures such as triangulene, a triangular piece of graphene with zigzag edges …

Spin-flip methods in quantum chemistry

D Casanova, AI Krylov - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
This Perspective discusses salient features of the spin-flip approach to strong correlation
and describes different methods that sprung from this idea. The spin-flip treatment exploits …

On‐Surface Synthesis and Characterization of a High‐Spin Aza‐[5]‐Triangulene

M Vilas‐Varela, F Romero‐Lara… - Angewandte …, 2023 - Wiley Online Library
Triangulenes are a class of open‐shell triangular graphene flakes with total spin increasing
with their size. In the last years, on‐surface‐synthesis strategies have permitted fabricating …

Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

G Ricci, E San‐Fabián, Y Olivier… - …, 2021 - Wiley Online Library
We have investigated the origin of the S1‐T1 energy levels inversion for heptazine, and
other N‐doped π‐conjugated hydrocarbons, leading thus to an unusually negative singlet …

A kinetically stabilized nitrogen‐Doped triangulene cation: stable and NIR fluorescent diradical cation with triplet ground state

S Arikawa, A Shimizu, D Shiomi, K Sato… - Angewandte Chemie …, 2023 - Wiley Online Library
A kinetically‐stabilized nitrogen‐doped triangulene cation derivative has been synthesized
and isolated as the stable diradical with a triplet ground state that exhibits near‐infrared …

Negative singlet–triplet excitation energy gap in triangle-shaped molecular emitters for efficient triplet harvesting

J Sanz-Rodrigo, G Ricci, Y Olivier… - The Journal of …, 2021 - ACS Publications
The full harvesting of both singlet and triplet excitons can pave the way toward more efficient
molecular light-emission mechanisms (ie, TADF or thermally activated delayed …

Correlation vs. exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons

ME Sandoval-Salinas, G Ricci… - Physical Chemistry …, 2023 - pubs.rsc.org
In this work, we focus on the understanding of the driving force behind the S1–T1 excited-
state energy inversion (which would thus violate Hund's rule, making the S1 state lower in …

Violation of Hund's rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods

JC Sancho-Garcia, E Bremond, G Ricci… - The Journal of …, 2022 - pubs.aip.org
The energy difference (ΔE ST) between the lowest singlet (S 1) state and the triplet (T 1)
excited state of a set of azaphenalene compounds, which is theoretically and experimentally …