Structure and Optical Absorption of Oligo(p- and m-phenylenevinylenes) and Their Radical Anions: A Comparative Theoretical Study

1994 ◽  
Vol 98 (46) ◽  
pp. 11892-11901 ◽  
Author(s):  
Stoyan Karabunarliev ◽  
Martin Baumgarten ◽  
Nikolay Tyutyulkov ◽  
Klaus Muellen
Keyword(s):  
Optical Absorption ◽  
Theoretical Study ◽  
Radical Anions

Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study

2007 ◽  
Vol 118 (1) ◽  
pp. 253-264
Author(s):  
Paola Antoniotti ◽  
Claudio Carra ◽  
Andrea Maranzana ◽  
Glauco Tonachini
Keyword(s):  
Theoretical Study ◽  
Radical Anions

Radical anions of quinoxalines (an in situ electron paramagnetic resonance spectroelectrochemical and theoretical study)

2014 ◽  
Vol 19 (1) ◽  
pp. 113-122 ◽  
Author(s):  
Karol Lušpai ◽  
Andrej Staško ◽  
Vladimír Lukeš ◽  
Dana Dvoranová ◽  
Zuzana Barbieriková ◽  
...  
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Theoretical Study ◽  
Radical Anions ◽  
Paramagnetic Resonance ◽  
Electron Paramagnetic

A Theoretical Study of Fulvene Radical Anions

1991 ◽  
Vol 46 (3) ◽  
pp. 247-255 ◽  
Author(s):  
Salim M. Khalil ◽  
Hayfa M. Jarjis
Keyword(s):  
Theoretical Study ◽  
Dipole Moments ◽  
Heats Of Formation ◽  
Geometrical Parameters ◽  
Radical Anions ◽  
Optimization Of Geometry ◽  
Stabilization Effect ◽  
Complete Optimization ◽  
Spin Densities

AbstractMINDO-Forces calculations have been performed, with complete optimization of geometry on fulvene and X-fulvene radical anions, where X is OH, NH2, CH3, NO,2 CN, F, dimethyl and cyclopropyl. A twisted structure with angle 5° was found for fulvene anion. All substituents are stabilizing. The stabilization effect is more pronounced in the case of NO2, and very weak in the case of CH3. It was found that the substituents CH3 and CN show amphielectronic behaviour. Geometrical parameters, heats of formation, dipole moments, electron and spin densities are reported

Theoretical study on the intrinsic properties of In2Se3/MoS2 as a photocatalyst driven by near-infrared, visible and ultraviolet light

2019 ◽  
Vol 9 (17) ◽  
pp. 4659-4667 ◽  
Author(s):  
Jin-Rong Zhang ◽  
Xi-Zi Deng ◽  
Bin Gao ◽  
Lang Chen ◽  
Chak-Tong Au ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Water Splitting ◽  
Ultraviolet Light ◽  
Near Infrared ◽  
Theoretical Study ◽  
Two Dimensional ◽  
Intrinsic Properties ◽  
Pollutant Degradation

Two-dimensional photocatalysts with full optical absorption have attracted widespread attention for water splitting and pollutant degradation, but only few single materials can meet this criterion.

ChemInform Abstract: A Theoretical Study of Fulvene Radical Anions

ChemInform ◽  
2010 ◽  
Vol 22 (26) ◽  
pp. no-no
Author(s):  
S. M. KHALIL ◽  
H. M. JARJIS
Keyword(s):  
Theoretical Study ◽  
Radical Anions

Theoretical study of stability and optical absorption properties of ferroelectric materials ZnXO3 (X=Ge, Sn and Pb)

2020 ◽  
Vol 580 ◽  
pp. 411748
Author(s):  
Xing-Yuan Chen ◽  
Yu-Hua Yang ◽  
Guo-Xia Lai ◽  
Jia Chen ◽  
Wei-Ling Zhu ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Theoretical Study ◽  
Ferroelectric Materials ◽  
Absorption Properties
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