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

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

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 i...

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Veröffentlicht in:International journal of molecular sciences 2022-10, Vol.23 (19), p.11779
Hauptverfasser: Chen, Shunwei, Zhang, Huajing, Li, Yi, Chen, Tingfeng, Liu, Hao, Han, Xiujun
Format: Artikel
Sprache:eng
Schlagworte:
Biocompatibility
Decay rate
Density Functional Theory
Energy
Excitation
Geometry
Imines
Phototherapy
Photothermal conversion
Simulation
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Zusammenfassung: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 (
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms231911779