ArticleChemistry (Weinheim an der Bergstrasse, Germany)2026
Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Nitrobenzochalcogenadiazole derivatives are emerging candidates for photodynamic therapy (PDT), yet the precise mechanisms governing their excited-state deactivation and triplet generation remain to be fully elucidated. This study employs nonadiabatic dynamics simulations, using the trajectory surface hopping method within a linear vibronic coupling (LVC) framework, to unravel the intersystem crossing (ISC) pathways in these systems. We systematically investigate two design factors: the heavy-atom effect (substituting S with Se and Te) and the influence of "push-pull" electronic architectures (donor-acceptor vs. donor-donor/acceptor-acceptor). Our results demonstrate that replacing sulfur with selenium and tellurium monotonically accelerates ISC, reducing excited-state lifetimes from
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