From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions

Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

The golden age of thermally activated delayed fluorescence materials: design and exploitation

JM Dos Santos, D Hall, B Basumatary… - Chemical …, 2024 - ACS Publications
Since the seminal report by Adachi and co-workers in 2012, there has been a veritable
explosion of interest in the design of thermally activated delayed fluorescence (TADF) …

Ultrafast intersystem crossing dynamics of 6-selenoguanine in water

D Valverde, S Mai, S Canuto, AC Borin, L González - JACS Au, 2022 - ACS Publications
Rationalizing the photochemistry of nucleobases where an oxygen is replaced by a heavier
atom is essential for applications that exploit near-unity triplet quantum yields. Herein, we …

Mechanistic photophysics of tellurium‐substituted cytosine: Electronic structure calculations and nonadiabatic dynamics simulations1

XP Chang, JL Wang, LY Peng, XJ Cen… - Photochemistry and …, 2024 - Wiley Online Library
Previously, the MS‐CASPT2 method was performed to study the static and qualitative
photophysics of tellurium‐substituted cytosine (TeC). To get quantitative information, we …

The impact of the chalcogen-substitution element and initial spectroscopic state on excited-state relaxation pathways in nucleobase photosensitizers: a combination of …

M Xie, S Ren, D Hu, J Zhong, J Luo, Y Tan… - Physical Chemistry …, 2023 - pubs.rsc.org
The substitution of oxygen with chalcogen in carbonyl group (s) of canonical nucleobases
gives an impressive triplet generation, enabling their promising applications in medicine and …

Probing intersystem crossing in multi-brominated eumelanin through transient absorption and surface hopping dynamics

K Vinod, D Thomas, PP Das, M Hariharan - Organic Chemistry …, 2025 - pubs.rsc.org
Achieving intersystem crossing (ISC) through structural tuning in biological systems is an
evolving area for therapeutic and materials research. Eumelanin, a natural pigment, offers …

One order of magnitude increase of triplet state lifetime observed in deprotonated form selenium substituted uracil

P Jin, X Wang, H Pan, J Chen - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Selenium nucleic acids possess unique properties and have been demonstrated to have a
wide range of applications such as in DNA X-ray crystallography and novel medical …

Photophysical deactivation mechanisms of the pyrimidine analogue 1-cyclohexyluracil

D Valverde, AVS de Araújo, AC Borin - Molecules, 2021 - mdpi.com
The photophysical relaxation mechanisms of 1-cyclohexyluracil, in vacuum and water, were
investigated by employing the Multi-State CASPT2 (MS-CASPT2, Multi-State Complete …

Tellurium Containing Long Lived Emissive Fluorophore for Selective and Visual Detection of Picric Acid through Photo‐Induced Electron Transfer

B Banerjee, A Ali, S Kumar, RK Verma… - …, 2024 - Wiley Online Library
A novel tellurium (Te) containing fluorophore, 1 and its nickel (2) and copper (3) containing
metal organic complex (MOC) have been synthesized to exploit their structural and optical …

DFT-aided stereo-structural and electronic structure studies of poly-hydroxyl substituted chlorophyllous molecules

X Zhang, T Li, Q Wang, Y Wang, X Wu, Y Jin… - Computational and …, 2024 - Elsevier
Numerous chlorophyll-based derivatives have found applications in the dye and
pharmaceutical industries. Here, we report the synthesis of a poly-hydroxyl substituted …