The effect of polyaromatic hydrocarbons on the spectral and photophysical properties of diaryl-pyrrole derivatives: an experimental and theoretical study

2014 ◽  
Vol 16 (34) ◽  
pp. 18319 ◽  
Author(s):  
João Pina ◽  
Daniela Pinheiro ◽  
Bruno Nascimento ◽  
Marta Piñeiro ◽  
J. Sérgio Seixas de Melo
Keyword(s):  
Theoretical Study ◽  
Polyaromatic Hydrocarbons ◽  
Photophysical Properties ◽  
Pyrrole Derivatives

On the photophysical properties of a liquid crystal dimer based on 4-nitrostilbene: a combined experimental and theoretical study

2021 ◽  
pp. 116969
Author(s):  
Kristina Gak Simić ◽  
Ivana Đorđević ◽  
Goran Janjić ◽  
Dániel Datz ◽  
Tibor Tóth-Katona ◽  
...  
Keyword(s):  
Liquid Crystal ◽  
Theoretical Study ◽  
Photophysical Properties

Theoretical Study on the Photophysical Properties of Hexapyrrolidine C60Adducts withTh,D3, andS6Symmetries

2005 ◽  
Vol 109 (12) ◽  
pp. 5574-5579 ◽  
Author(s):  
X.-D. Li ◽  
W.-D. Cheng ◽  
D.-S. Wu ◽  
Y.-Z. Lan ◽  
H. Zhang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Photophysical Properties

Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules

2011 ◽  
Vol 129 (6) ◽  
pp. 833-845 ◽  
Author(s):  
Ying-Fang Liu ◽  
Xue-Feng Ren ◽  
Lu-Yi Zou ◽  
Ai-Min Ren ◽  
Ji-Kang Feng ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Photophysical Properties

scholarly journals Theoretical Study of Thermal Cracking For Acenaphthylene Molecule

2013 ◽  
Vol 10 (3) ◽  
pp. 1071-1081
Author(s):  
Baghdad Science Journal
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Reaction Path ◽  
Polyaromatic Hydrocarbons ◽  
Thermal Cracking ◽  
Triplet States ◽  
Bond Energies ◽  
Functional Theory ◽  
Repulsion Energy ◽  
Bond Breakage

Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .

Bipolar luminescent materials containing pyrimidine terminals: synthesis, photophysical properties and a theoretical study

RSC Advances ◽  
2013 ◽  
Vol 3 (44) ◽  
pp. 21877 ◽  
Author(s):  
Jiena Weng ◽  
Qunbo Mei ◽  
Quli Fan ◽  
Qidan Ling ◽  
Bihai Tong ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Photophysical Properties ◽  
Luminescent Materials

A theoretical study on photophysical properties of triphenylamine-cored molecules with naphthalimide arms and different π-conjugated bridges as organic solar cell materials

2015 ◽  
Vol 17 (3) ◽  
pp. 2094-2103 ◽  
Author(s):  
R. F. Jin ◽  
Y. F. Chang
Keyword(s):  
Charge Transfer ◽  
Solar Cell ◽  
Organic Solar Cell ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Theoretical Investigations

Theoretical investigations show that star-shaped molecules are expected to be promising candidates for charge transfer and donor materials for OSCs.

Synthesis, Photophysical Properties and Theoretical Study of Blue Luminescence Materials Based on Phenanthro［9,10-d］ Imidazole

2016 ◽  
Vol 37 (11) ◽  
pp. 1346-1352
Author(s):  
王殿巍 WANG Dian-wei ◽  
左青卉 ZUO Qing-hui ◽  
陆永波 LU Yong-bo ◽  
田 保 TIAN Bao ◽  
徐亚州 XU Ya-zhou ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Photophysical Properties ◽  
Blue Luminescence
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