scholarly journals Synthesis and optical properties of new 5'-aryl-substituted 2,5-bis(3-decyl-2,2'-bithiophen-5-yl)-1,3,4-oxadiazoles

2017 ◽  
Vol 13 ◽  
pp. 313-322 ◽  
Author(s):  
Anastasia Sergeevna Kostyuchenko ◽  
Tatyana Yu Zheleznova ◽  
Anton Jaroslavovich Stasyuk ◽  
Aleksandra Kurowska ◽  
Wojciech Domagala ◽  
...  

New photoluminescent donor–acceptor–donor (DAD) molecules, namely 5'-aryl-substituted 2,5-bis(3-decyl-2,2'-bithiophen-5-yl)-1,3,4-oxadiazoles were prepared by palladium-catalyzed coupling from readily available compounds such as ethyl 3-decyl-2,2'-bithiophene-5-carboxylate and aryl halides. The obtained compounds feature increasing bathochromic shifts in their emission spectra with increasing aryl-substituent size yielding blue to bluish-green emissions. At the same time, their absorption spectra are almost independent from the identity of the terminal substituent with λmax values ranging from 395 to 405 nm. The observed trends are perfectly predicted by quantum chemical DFT/TDDFT calculations carried out for these new molecules.

CrystEngComm ◽  
2016 ◽  
Vol 18 (38) ◽  
pp. 7297-7304 ◽  
Author(s):  
Linjun Wang ◽  
David Beljonne

We report on a first-principle theoretical investigation of the optical absorption and emission spectra of poly(3-hexylthiophene) (P3HT) aggregates by means of a multiscale all-atom hybrid approach, which combines molecular dynamics simulations, quantum-chemical calculations, and solving of a Frenkel–Holstein model.


2018 ◽  
Vol 6 (11) ◽  
pp. 2690-2695 ◽  
Author(s):  
Yingyuan Hu ◽  
Wanqing Cai ◽  
Lei Ying ◽  
Dongjun Chen ◽  
Xiye Yang ◽  
...  

Donor–acceptor type polymers with delayed fluorescence are synthesized via a palladium catalyzed C–N coupling reaction.


Author(s):  
Zhuang Qi ◽  
Shan‐Shan Li ◽  
Lin Li ◽  
Qi Qin ◽  
Li‐Miao Yang ◽  
...  

2010 ◽  
Vol 24 (18) ◽  
pp. 1963-1970 ◽  
Author(s):  
ARVIDS STASHANS ◽  
RICHARD RIVERA

Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect in hematite have been studied using a quantum-chemical model. Calculated absorption energies, 0.9 eV and 3.6 eV, are discussed in terms of the available experimental data. An explanation for the origin of experimentally observed electron depletion in hematite is proposed.


ChemInform ◽  
2010 ◽  
Vol 26 (25) ◽  
pp. no-no
Author(s):  
M. G. HUTCHINGS ◽  
I. FERGUSON ◽  
D. J. MCGEEIN ◽  
J. O. MORLEY ◽  
J. ZYSS ◽  
...  

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