Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes

2017 ◽  
Vol 133 (3) ◽  
pp. 223-233 ◽  
Author(s):  
Vesna D. Vitnik ◽  
Željko J. Vitnik ◽  
Bojan Đ. Božić ◽  
Nataša V. Valentić ◽  
Sanda P. Dilber ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Insight ◽  
Insight Into

Theoretical insight into a novel zinc di-corrole dye with excellent photoelectronic properties for solar cells

2015 ◽  
Vol 39 (5) ◽  
pp. 3624-3628 ◽  
Author(s):  
Chun Zhu ◽  
Jin-Xia Liang
Keyword(s):  
Solar Cells ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Optical And Electronic Properties ◽  
Theoretical Insight ◽  
Insight Into

A new zinc di-corrole dye has been designed by substitution of Ga with Zn in a Ga di-corrole dye. Its optical and electronic properties were studied by extensive DFT calculations.

Theoretical insight into the structural, elastic and electronic properties of N4H4 compounds

2014 ◽  
Vol 81 ◽  
pp. 582-586 ◽  
Author(s):  
Qi-Jun Liu ◽  
Ning-Chao Zhang ◽  
Jie Wu ◽  
Yan-Yun Sun ◽  
Ming-Jian Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Insight ◽  
Insight Into

Theoretical insight into the CdS/FAPbI3 heterostructure: a promising visible-light absorber

2021 ◽  
Author(s):  
Junli Chang ◽  
Liping Jiang ◽  
Guangzhao Wang ◽  
Yuhong Huang ◽  
Hong Chen
Keyword(s):  
Optical Absorption ◽  
Visible Light ◽  
Visible Light Range ◽  
Light Absorber ◽  
Absorption Performance ◽  
Theoretical Insight ◽  
Insight Into

The optical absorption performance of the perovskite FAPbI3 in the visible-light range is significantly improved by constructing a CdS/FAPbI3 heterostructure.

scholarly journals Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

Organics ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 38-49
Author(s):  
Lakhdar Benhamed ◽  
Sidi Mohamed Mekelleche ◽  
Wafaa Benchouk
Keyword(s):  
Lewis Acids ◽  
Major Product ◽  
Diels Alder ◽  
Unsaturated Ketone ◽  
Unsaturated Aldehydes ◽  
Aldehydes And Ketones ◽  
Theoretical Insight ◽  
Insight Into ◽  
Good Agreement

Experimentally, a reversal of chemoselectivity has been observed in catalyzed Diels–Alder reactions of α,β-unsaturated aldehydes (e.g., (2E)-but-2-enal) and ketones (e.g., 2-hexen-4-one) with cyclopentadiene. Indeed, using the triflimidic Brønsted acid Tf2NH as catalyst, the reaction gave a Diels–Alder adduct derived from α,β-unsaturated ketone as a major product. On the other hand, the use of tris(pentafluorophenyl)borane B(C6F5)3 bulky Lewis acid as catalyst gave mainly the cycloadduct of α,β-unsaturated aldehyde as a major product. Our aim in the present work is to put in evidence the role of the catalyst in the reversal of the chemoselectivity of the catalyzed Diels–Alder reactions of (2E)-but-2-enal and 2-Hexen-4-one with cyclopentadiene. The calculations were performed at the ωB97XD/6-311G(d,p) level of theory and the solvent effects of dichloromethane were taken into account using the PCM solvation model. The obtained results are in good agreement with experimental outcomes.

scholarly journals Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta3N5 photoelectrodes

2021 ◽  
Vol 9 (36) ◽  
pp. 20653-20663
Author(s):  
Johanna Eichhorn ◽  
Simon P. Lechner ◽  
Chang-Ming Jiang ◽  
Giulia Folchi Heunecke ◽  
Frans Munnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
High Purity ◽  
Optoelectronic Properties ◽  
Precise Control ◽  
Insight Into

The (opto)electronic properties of Ta3N5 photoelectrodes are often dominated by defects, but precise control of these defects provides new insight into the electronic structure, photocarrier transport, and photoelectrochemical function.

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