Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example

A multi‐environment computational approach is proposed to study the modulation of the emission behavior of the triphenylamine (Z)‐4‐benzylidene‐2‐methyloxazol‐5(4H)‐one (TPA‐BMO) molecule [Tang et al., J. Phys. Chem. C 119, 21875 (2015)]. We aim at (1) proposing a realistic description of the molecu...

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Veröffentlicht in:	Chemphyschem 2021-09, Vol.22 (17), p.1802-1816
Hauptverfasser:	Thieulloy, Laure, Le Bras, Laura, Zumer, Benoît, Sanz García, Juan, Lemarchand, Claire, Pineau, Nicolas, Adamo, Carlo, Perrier, Aurélie
Format:	Artikel
Sprache:	eng
Schlagworte:	aggregation induced emission Chemical Sciences chromophores Computational chemistry density functional calculations Emission analysis Energy dissipation Environment models fluorescence Modulation Molecular dynamics molecular modelling Optical properties Polymers Potential energy
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