Density functional theoretical investigation of intramolecular proton transfer mechanisms in the derivatives of 3-hydroxychromone

2017 ◽  
Vol 4 (9) ◽  
pp. 1812-1818 ◽  
Author(s):  
Jin-Dou Huang ◽  
Jianbin Zhang ◽  
Dengyi Chen ◽  
Huipeng Ma
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Derivatives Of ◽  
Transfer Mechanisms

The ground and excited state intramolecular proton transfer mechanisms of 3-HTCA and 3-HTC-DiCN have been investigated systematically.

Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

2015 ◽  
Vol 17 (18) ◽  
pp. 11990-11999 ◽  
Author(s):  
Jinfeng Zhao ◽  
Junsheng Chen ◽  
Jianyong Liu ◽  
Mark R. Hoffmann
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
Double Proton Transfer ◽  
Transfer Mechanisms ◽  
Dependent Density

The excited state intramolecular proton transfer (ESIPT) mechanism of HBO, BBHQ and DHBO have been investigated using time-dependent density functional theory (TDDFT).

scholarly journals Nitrile-Substituted 2-(Oxazolinyl)-Phenols: Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-Based Fluorophores

2020 ◽  
Author(s):  
Dominik Göbel ◽  
Daniel Duvinage ◽  
Tim Stauch ◽  
Boris Nachtsheim
Keyword(s):  
Excited State ◽  
Solid State ◽  
Proton Transfer ◽  
Density Functional ◽  
Intramolecular Proton Transfer ◽  
Crystal Structure Analysis ◽  
Quantum Yields ◽  
Functional Theory ◽  
Emission Properties ◽  
Emission Enhancement

Herein, we present minimalistic single-benzene, excited-state intramolecular proton transfer (ESIPT) based fluorophores as powerful solid state emitters. The very simple synthesis gave access to all four regioisomers of nitrile-substituted 2(oxazolinyl)phenols (MW = 216.1). In respect of their emission properties they can be divided into aggregation-induced emission enhancement (AIEE) luminophores (1-CN and 2-CN), dual state emission (DSE) emitters (3-CN) and aggregation-caused quenching (ACQ) fluorophores (4‐CN). Remarkably, with compound 1-CN we discovered a minimalistic ESIPT based fluorophore with extremely high quantum yield in the solid state ΦF = 87.3% at λem = 491 nm. Furthermore, quantum yields in solution were determined up to ΦF = 63.0%, combined with Stokes shifts up till 11.300 cm–1. Temperature dependent emission mapping, crystal structure analysis and time-dependent density functional theory (TDDFT) calculations gave deep insight into the origin of the emission properties.<br>

Ultrafast Measurements of Charge and Excited-State Intramolecular Proton Transfer in Solutions of 4‘-(N,N-Dimethylamino) Derivatives of 3-Hydroxyflavone

2004 ◽  
Vol 108 (34) ◽  
pp. 6938-6943 ◽  
Author(s):  
Simon Ameer-Beg ◽  
Stuart M. Ormson ◽  
Xavier Poteau ◽  
Robert G. Brown ◽  
Paolo Foggi ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Ultrafast Measurements ◽  
Derivatives Of
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