Novel quinoxalinone-based push–pull chromophores with highly sensitive emission and absorption properties towards small structural modifications

2018 ◽  
Vol 20 (33) ◽  
pp. 21515-21527 ◽  
Author(s):  
T. I. Burganov ◽  
S. A. Katsyuba ◽  
S. M. Sharipova ◽  
A. A. Kalinin ◽  
A. Monari ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Photophysical Properties ◽  
Visible Spectrum ◽  
Absorption Properties ◽  
Chemical Methods ◽  
Structural Modifications ◽  
Quantum Chemical Methods ◽  
Highly Sensitive

The photophysical properties of a series of novel push–pull quinoxalinone-based chromophores that strongly absorb and emit light in the broad visible spectrum were comprehensively studied both experimentally and through quantum chemical methods.

The effect of substituted 1,2,4-triazole moiety on the emission, phosphorescent properties of the blue emitting heteroleptic iridium(iii) complexes and the OLED performance: a theoretical study

2014 ◽  
Vol 16 (32) ◽  
pp. 17284-17294 ◽  
Author(s):  
Ruby Srivastava ◽  
Laxmikanth Rao Joshi
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Oled Performance

Quantum chemical methods were applied to evaluate the geometrical, optoelectronic and photophysical properties, and the OLED performance of Ir complexes.

Enhancing the blue phosphorescence of iridium complexes with a dicyclometalated phosphite ligand via aza-substitution: a density functional theory investigation

2014 ◽  
Vol 2 (39) ◽  
pp. 8364-8372 ◽  
Author(s):  
Gahungu Godefroid ◽  
Liu Yuqi ◽  
Si Yanling ◽  
Su Juanjuan ◽  
Qu Xiaochun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Photophysical Properties ◽  
Iridium Complexes ◽  
Chemical Methods ◽  
Functional Theory ◽  
Quantum Chemical Methods ◽  
Blue Phosphorescent

The influence of azasubstitution on electronic and photophysical properties of iridium complexes of blue phosphorescent dicyclometalated phosphite has been explored using quantum chemical methods.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

Reactions between microhydrated superoxide anions and formic acid

2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Superoxide Anion ◽  
Water Clusters ◽  
Superoxide Anions ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Reactions between water clusters containing the superoxide anion, O2˙−(H2O)n (n = 0–4), and formic acid, HCO2H, were studied experimentally in vacuo and modelled using quantum chemical methods.

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