A theoretical study of the ESIPT mechanism of 3-hydroxyflavone derivatives: solvation effect and the importance of TICT for its dual fluorescence properties

2019 ◽  
Vol 6 (17) ◽  
pp. 3136-3143 ◽  
Author(s):  
Yutai Qi ◽  
Meiheng Lu ◽  
Yi Wang ◽  
Zhe Tang ◽  
Ziqing Gao ◽  
...  
Keyword(s):  
Dielectric Constant ◽  
Theoretical Study ◽  
Solvation Effect ◽  
Fluorescence Properties ◽  
Dual Fluorescence

As the dielectric constant decreases, the ESIPT reaction occurs more easily and TICT is good at emitting double fluorescence.

Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: An AM1 theoretical study

1990 ◽  
Vol 55 (8) ◽  
pp. 1891-1895 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Excited State ◽  
Theoretical Study ◽  
Solvent Polarity ◽  
Semiempirical Method ◽  
Dual Fluorescence ◽  
Long Wavelength ◽  
Polar Media ◽  
Wavelength Emission ◽  
Ground State Geometry ◽  
Influence Of Solvent

Twisting of the NMe2 group in p-N,N-dimethylaminobenzonitrile (DMABN) was investigated using AM1 semiempirical method with configuration interaction. Effect of polar media was considered by placing + and - charge centers ("sparkles") at appropriate places opposite the molecule. Optimized ground state geometry of DMABN is slightly twisted with the lowest vertical excited state of 1B character. As the polarity of media increases and/or the - NMe2 group twists, the symmetric 1A excited state having considerable charge separation becomes energetically favorable. Anomalous long-wavelength emission of DMABN comes from this state.

Theoretical study of dielectric constant of protein

1988 ◽  
Vol 6 (4) ◽  
pp. 208
Author(s):  
Haruki Nakamura ◽  
Takeshi Sakamoto ◽  
Takuya Takahashi ◽  
Akiyoshi Wadaj
Keyword(s):  
Dielectric Constant ◽  
Theoretical Study

Synthesis and Fluorescence Properties of 2-Aryl-3-hydroxyquinolones, a New Class of Dyes Displaying Dual Fluorescence.

ChemInform ◽  
2006 ◽  
Vol 37 (20) ◽  
Author(s):  
Dmytro A. Yushchenko ◽  
Mykhailo D. Bilokin ◽  
Oleksandr V. Pyvovarenko ◽  
Guy Duportail ◽  
Yves Mely ◽  
...  
Keyword(s):  
Fluorescence Properties ◽  
Dual Fluorescence ◽  
New Class

Enhancement of dielectric constant in a niobium doped titania system: an experimental and theoretical study

2016 ◽  
Vol 40 (11) ◽  
pp. 9526-9536 ◽  
Author(s):  
Balaji P. Mandal ◽  
P. Anithakumari ◽  
Sandeep Nigam ◽  
Chiranjib Majumder ◽  
Manoj Mohapatra ◽  
...  
Keyword(s):  
Dielectric Constant ◽  
Theoretical Study ◽  
High Dielectric Constant ◽  
Interfacial Effect ◽  
Complex Defect ◽  
Niobium Doped ◽  
Doped Titania ◽  
High Dielectric ◽  
Very High

A very high dielectric constant of Nb doped titania is observed due to both the interfacial effect and formation of complex defect dipoles.

Theoretical Study of the Preferential Solvation Effect on the Solvatochromic Shifts of para-Nitroaniline

2013 ◽  
Vol 117 (8) ◽  
pp. 2466-2474 ◽  
Author(s):  
Samuel Frutos-Puerto ◽  
Manuel A. Aguilar ◽  
Ignacio Fdez. Galván
Keyword(s):  
Theoretical Study ◽  
Preferential Solvation ◽  
Solvation Effect ◽  
Solvatochromic Shifts
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