scholarly journals Theoretical Calculations for Highly Selective Direct Heteroarylation Polymerization: New Nitrile-Substituted Dithienyl-Diketopyrrolopyrrole-Based Polymers

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2324 ◽  
Author(s):  
Thomas Bura ◽  
Serge Beaupré ◽  
Marc-André Légaré ◽  
Olzhas Ibraikulov ◽  
Nicolas Leclerc ◽  
...  
Keyword(s):  
Activation Energy ◽  
Optical Properties ◽  
Conjugated Polymers ◽  
Organic Electronics ◽  
Theoretical Calculations ◽  
Bromine Atom ◽  
Strong Electron ◽  
Valuable Alternative

Direct Heteroarylation Polymerization (DHAP) is becoming a valuable alternative to classical polymerization methods being used to synthesize π-conjugated polymers for organic electronics applications. In previous work, we showed that theoretical calculations on activation energy (Ea) of the C–H bonds were helpful to rationalize and predict the selectivity of the DHAP. For readers’ convenience, we have gathered in this work all our previous theoretical calculations on Ea and performed new ones. Those theoretical calculations cover now most of the widely utilized electron-rich and electron-poor moieties studied in organic electronics like dithienyl-diketopyrrolopyrrole (DT-DPP) derivatives. Theoretical calculations reported herein show strong modulation of the Ea of C–H bond on DT-DPP when a bromine atom or strong electron withdrawing groups (such as fluorine or nitrile) are added to the thienyl moiety. Based on those theoretical calculations, new cyanated dithienyl-diketopyrrolopyrrole (CNDT-DPP) monomers and copolymers were prepared by DHAP and their electro-optical properties were compared with their non-fluorinated and fluorinated analogues.

Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Properties and Molecular Nonlinearity

2020 ◽  
Author(s):  
Zeyu Liu ◽  
Shugui Hua ◽  
Tian Lu ◽  
Ziqi Tian
Keyword(s):  
Optical Properties ◽  
Rational Design ◽  
Rayleigh Scattering ◽  
Function Analysis ◽  
Theoretical Calculations ◽  
Photophysical Properties ◽  
Optical Nonlinearity ◽  
Nonlinear Properties ◽  
Photoelectric Performance ◽  
Wave Function Analysis

Inspired by a previous experimental study on the first-order hyperpolarizabilities of 1,3-thiazolium-5-thiolates mesoionic compounds using Hyper-Rayleigh scattering technique, we theoretically investigated the UV-Vis absorption spectra and every order polarizabilities of these mesoionic molecules. Based on the fact that the photophysical and nonlinear properties observed in the experiment can be perfectly replicated, our theoretical calculations explored the essential characteristics of the optical properties of the mesoionic compounds with different electron-donating groups at the level of electronic structures through various wave function analysis methods. The influence of the electron-donating ability of the donor on the optical properties of the molecules and the contribution of the mesoionic ring moiety to their optical nonlinearity are clarified, which have not been reported by any research so far. This work will help people understand the nature of optical properties of mesoionic-based molecules and provide guidance for the rational design of molecules with excellent photoelectric performance in the future.

Synthesis, spectral, optical properties and theoretical calculations on schiff bases ligands containing o-tolidine

2016 ◽  
Vol 56 ◽  
pp. 116-120 ◽  
Author(s):  
S. Arroudj ◽  
M. Bouchouit ◽  
K. Bouchouit ◽  
A. Bouraiou ◽  
L. Messaadia ◽  
...  
Keyword(s):  
Optical Properties ◽  
Schiff Bases ◽  
Theoretical Calculations

scholarly journals Linear and nonlinear optical properties of the conjugated polymers PPV and MEH-PPV

1999 ◽  
Vol 59 (23) ◽  
pp. 15133-15142 ◽  
Author(s):  
S. J. Martin ◽  
D. D. C. Bradley ◽  
P. A. Lane ◽  
H. Mellor ◽  
P. L. Burn
Keyword(s):  
Optical Properties ◽  
Conjugated Polymers ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Linear And Nonlinear

Synthesis and optical properties of π-conjugated polymers composed of diester-substituted bithiophene and dibenzothiophene or carbazole

2010 ◽  
Vol 67 (2) ◽  
pp. 227-236 ◽  
Author(s):  
Kwang-Hoi Lee ◽  
Kazuhide Morino ◽  
Atsushi Sudo ◽  
Takeshi Endo
Keyword(s):  
Optical Properties ◽  
Conjugated Polymers

The Optical Properties of Thin Films Tin Oxide with Triple Doping (Aluminum, Indium, and Fluorine) for Electronic Device

2021 ◽  
Vol 317 ◽  
pp. 477-482
Author(s):  
Aris Doyan ◽  
Susilawati ◽  
Muhammad Taufik ◽  
Syamsul Hakim ◽  
Lalu Muliyadi
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Activation Energy ◽  
Optical Properties ◽  
Tin Oxide ◽  
Electronic Device ◽  
Film Material ◽  
Mass Percentage ◽  
Gap Energy ◽  
As Doping

Tin oxide (SnO2) thin film is a form of modification of semiconductor material in nanosize. The thin film study aims to analyze the effect of triple doping (Aluminum, Indium, and Fluorine) on the optical properties of SnO2: (Al + In + F) thin films. Aluminum, Indium, and Fluorine as doping SnO2 with a mass percentage of 0, 5, 10, 15, 20, and 25% of the total thin-film material. The addition of Al, In, and F doping causes the thin film to change optical properties, namely the transmittance and absorbance values ​​changing. The transmittance value is 67.50, 73.00, 82.30, 87.30, 94.6, and 99.80 which is at a wavelength of 350 nm for the lowest to the highest doping percentage, respectively. The absorbance value increased with increasing doping percentage at 300 nm wavelength of 0.52, 0.76, 0.97, 1.05, 1.23, and 1.29 for 0, 5, 10, 15, 20, and 25% doping percentages, respectively. The absorbance value is then used to find the gap energy of the SnO2: (Al + In + F) thin film of the lowest doping percentage to the highest level i.e. 3.60, 3.55, 3.51, 3.47, 3.42, and 3.41 eV. Thin-film activation energy also decreased with values of 2.27, 2.04, 1.85, 1.78, 1.72, and 1.51 eV, respectively for an increasing percentage of doping. The thin-film SnO2: (Al + In + F) which experiences a gap energy reduction and activation energy makes the thin film more conductive because electron mobility from the valence band to the conduction band requires less energy and faster electron movement as a result of the addition of doping.

Temperature dependence of the optical properties in p-Cd0.96Zn0.04Te single crystals

2001 ◽  
Vol 16 (8) ◽  
pp. 2196-2199 ◽  
Author(s):  
H. Y. Lee ◽  
T. W. Kang ◽  
T. W. Kim
Keyword(s):  
Optical Properties ◽  
Temperature Dependence ◽  
Single Crystals ◽  
Reasonable Agreement ◽  
Theoretical Calculations ◽  
Optoelectronic Devices ◽  
Activation Energies ◽  
Acoustic Parameters ◽  
Longitudinal Acoustic ◽  
Pl Spectra

Photoluminescence (PL) measurements were performed on p-Cd0.96Zn0.04Te single crystals to investigate the dependence of the excitons on temperature. The activation energies and the longitudinal acoustic parameters of the excitons were determined from the temperature dependence of the PL spectra and were in reasonable agreement with the theoretical calculations. These results can help improve understanding for the application of p-CdxZn1–xTe single crystals in optoelectronic devices.

Synthesis and optical properties of light-emitting π-conjugated polymers containing biphenyl and dithienosilole

2007 ◽  
Vol 45 (10) ◽  
pp. 2048-2058 ◽  
Author(s):  
Liang Liao ◽  
Ali Cirpan ◽  
Qinghui Chu ◽  
Frank E. Karasz ◽  
Yi Pang
Keyword(s):  
Optical Properties ◽  
Conjugated Polymers ◽  
Light Emitting
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