A general method to describe intersystem crossing dynamics in trajectory surface hop**

S Mai, P Marquetand, L González - International Journal of …, 2015 - Wiley Online Library
Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

Synthesis of substituted pyrenes by indirect methods

JM Casas-Solvas, JD Howgego… - Organic & biomolecular …, 2014 - pubs.rsc.org
The pyrene nucleus is a valuable component for materials, supramolecular and biological
chemistry, due to its photophysical/electronic properties and extended rigid structure …

Triplet harvesting with 100% efficiency by way of thermally activated delayed fluorescence in charge transfer OLED emitters

FB Dias, KN Bourdakos, V Jankus, KC Moss… - Advanced …, 2013 - Wiley Online Library
Organic light‐emitting diodes (OLEDs) have their performance limited by the number of
emissive singlet states created upon charge recombination (25%). Recently, a novel …

Pyrene molecular orbital shuffle—controlling excited state and redox properties by changing the nature of the frontier orbitals

J Merz, J Fink, A Friedrich… - … A European Journal, 2017 - Wiley Online Library
We show that by judicious choice of substituents at the 2‐and 7‐positions of pyrene, the
frontier orbital order of pyrene can be modified, giving enhanced control over the nature and …

Deciphering the unusual fluorescence in weakly coupled bis-nitro-pyrrolo[3,2-b]pyrroles

YM Poronik, GV Baryshnikov, I Deperasińska… - Communications …, 2020 - nature.com
Electron-deficient π-conjugated functional dyes lie at the heart of organic optoelectronics.
Adding nitro groups to aromatic compounds usually quenches their fluorescence via inter …

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

M Richter, S Mai, P Marquetand… - Physical Chemistry …, 2014 - pubs.rsc.org
Ab initio molecular dynamics simulations have been performed in order to investigate the
relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) …

A Fluorescent Cage for Supramolecular Sensing of 3‐Nitrotyrosine in Human Blood Serum

LA Pérez‐Márquez, MD Perretti… - Angewandte Chemie …, 2022 - Wiley Online Library
Nitrotyrosine (NT) is generated by the action of peroxynitrite and other reactive nitrogen
species (RNS), and as a consequence it is accumulated in inflammation‐associated …

Excited state dynamics and photochemistry of nitroaromatic compounds

W Rodríguez-Córdoba, L Gutiérrez-Arzaluz… - Chemical …, 2021 - pubs.rsc.org
Nitrated aromatic molecules have unique photoinduced channels. Due to the presence of
oxygen-centered non-bonding orbitals, they can undergo sub-picosecond intersystem …

Potent strategy towards strongly emissive nitroaromatics through a weakly electron-deficient core

B Sadowski, M Kaliszewska, YM Poronik, M Czichy… - Chemical …, 2021 - pubs.rsc.org
Nitroaromatics seldom fluoresce. The importance of electron-deficient (n-type) conjugates,
however, has inspired a number of strategies for suppressing the emission-quenching …

Mechanism of Ultrafast Intersystem Crossing in 2‐Nitronaphthalene

JP Zobel, JJ Nogueira… - Chemistry–A European …, 2018 - Wiley Online Library
Nitronaphthalene derivatives efficiently populate their electronically excited triplet states
upon photoexcitation through ultrafast intersystem crossing (ISC). Despite having been …