scholarly journals Nitro-Substituted Dipyrrolyldiketone BF2 Complexes as Electronic-State-Adjustable Anion-Responsive π-Electronic Systems

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 595
Author(s):  
Atsuko Kuno ◽  
Hiromitsu Maeda
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Electronic State ◽  
Anion Binding ◽  
Electronic Systems ◽  
Theoretical Studies ◽  
Binding Affinities ◽  
Spectral Changes ◽  
Spectroscopic Analyses ◽  
Functional Derivatives

Nitro-substituted π-electronic molecules are fascinating because of their unique electronic and optical properties and the ease of their transformation into various functional derivatives. Herein, nitro-introduced dipyrrolyldiketone BF2 complexes as anion-responsive π-electronic molecules were synthesized, and their electronic properties and anion-binding abilities were investigated by spectroscopic analyses and theoretical studies. The obtained nitro-substituted derivatives showed solvent-dependent UV/vis spectral changes and high anion-binding affinities due to the easily pyrrole-inverted conformations and polarized pyrrole NH sites upon the introduction of electron-withdrawing moieties.

Pyrrole-bridged quinones: π-electronic systems that modulate electronic structures by tautomerism and deprotonation

2021 ◽  
Author(s):  
Shinya Sugiura ◽  
Hiromitsu Maeda
Keyword(s):  
Infrared Absorption ◽  
Electronic Structures ◽  
Near Infrared ◽  
Ion Pairing ◽  
Anion Binding ◽  
Electronic Systems

A new series of π-extended quinone derivatives containing a pyrrole bridge exhibited NH/OH-type tautomerization and anion binding along with deprotonation that induced near-infrared absorption and ion-pairing assemblies.

Direct Laser Cooling Schemes for the Triatomic SOH and SeOH Molecules Based on Ab Initio Electronic Properties

2020 ◽  
Author(s):  
Li Liu ◽  
Chuan-Lu Yang ◽  
Zhaopeng Sun ◽  
Meishan Wang ◽  
Xiano-Guang Ma
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Electronic Properties ◽  
Laser Cooling ◽  
Promising Method ◽  
Optical Scheme ◽  
Electronic And Optical Properties ◽  
Cold Molecules ◽  
Direct Laser

The direct laser cooling is a very promising method to obtain cold molecules for various applications. However, a molecule with satisfactory electronic and optical properties for the optical scheme is...

Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters

2008 ◽  
Vol 222 (2-3) ◽  
pp. 387-405 ◽  
Author(s):  
Michael Springborg ◽  
Yi Dong ◽  
Valeri G. Grigoryan ◽  
Violina Tevekeliyska ◽  
Denitsa Alamanova ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Studies

scholarly journals Electronic properties and third-order optical nonlinearities in tetragonal chalcopyrite AgInS2, AgInS2/ZnS and cubic spinel AgIn5S8, AgIn5S8/ZnS quantum dots

2017 ◽  
Vol 5 (1) ◽  
pp. 149-158 ◽  
Author(s):  
Bartłomiej Cichy ◽  
Dominika Wawrzynczyk ◽  
Marek Samoc ◽  
Wiesław Stręk
Keyword(s):  
Quantum Dots ◽  
Optical Properties ◽  
Electronic Properties ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Optical Nonlinearities ◽  
Third Order

Electronic as well as third-order nonlinear optical properties of chalcopyrite AgInS2 and non-stoichiometric spinel AgIn5S8 quantum dots compared with corresponding Zn2+ alloyed compounds are presented in this work.

Wrinkle and Near Resonance Effect on the Vibrational and Electronic properties in Compressed Monolayer MoSe2

2021 ◽  
Author(s):  
Yan Liu ◽  
Qiang Zhou ◽  
Yalan Yan ◽  
Liang Li ◽  
Jian Zhu ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Transition Metal ◽  
Electronic Properties ◽  
Resonance Effect ◽  
Transition Metal Dichalcogenides ◽  
Effective Technique ◽  
Near Resonance ◽  
Metal Dichalcogenides

Pressure has been considered as an effective technique to modulate the structural, electronic, and optical properties of transition metal dichalcogenides (TMDs) materials. Here, by performing in situ high pressure Raman,...

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Theoretical studies on nonlinear optical properties of two newly synthesized compounds: EPVPC and OPVPC

2004 ◽  
Vol 14 (1) ◽  
pp. 115-119 ◽  
Author(s):  
Sun Yuan-Hong ◽  
Zhao Ke ◽  
Wang Chuan-Kui ◽  
Luo Yi ◽  
Yan Yun-Xing ◽  
...  
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Theoretical Studies
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