Surface Hopping Molecular Dynamics Simulations for Photochemistry Involving Pyrene and CH₃Cl.

ABSTRACT: Pure or halogenated polycyclic aromatic hydrocarbons (PAHs) and saturated halogenated hydrocarbons are both classes of harmful chemicals found in Earth's atmosphere, often involved in photochemical reactions. On a positive side, the photoreaction of PAHs with halogenated hydrocarbons serves as a model and offers routes to functionalized nanostructured carbon-based materials with tailored optoelectronic properties. Mechanistic studies on the photoreactions of these chemicals, possibly with each other, are therefore clearly of interest but still comparatively rare. In the present work, as a representative case study, the photophysics (spectra, excited-state lifetimes) and photoreaction dynamics of van der Waals or chemically bound complexes of pyrene (C₁₆H₁₀) and methyl

SUBMITTER: Mazarei E 

PROVIDER: S-EPMC12337101 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature