Revealing and Tuning the Photophysics of C=N Containing Photothermal Molecules: Excited State Dynamics Simulations.

ABSTRACT: Molecular photothermal conversion materials are recently attracting increasing attention for phototherapy applications. Herein we investigate the excitation and de-excitation processes of a photothermal molecule (C1TI) that is among the recently developed class of small-molecule-based photothermal imines with superb photothermal conversion efficiencies (PTCEs) up to 90% and a molecule (M2) that is constructed by replacing the amino group of C1TI with an H atom, via excited-state dynamics simulations based on the time-dependent density functional theory (TD-DFT). The simulations reveal fast (<150 fs of average time) nonradiative decays of the lowest excited singlet (S₁) state to a conical intersection (CI) with the ground (S₀) state in high yields (C1TI: 93.9% and M

SUBMITTER: Chen S 

PROVIDER: S-EPMC9570121 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature