Stepwise Hydration of 2-Aminooxazole: Theoretical Insight into the Structure, Finite Temperature Behavior and Proton-Induced Charge Transfer

2016 ◽  
Vol 120 (15) ◽  
pp. 2380-2389 ◽  
Author(s):  
F. Calvo ◽  
M.-C. Bacchus-Montabonel ◽  
C. Clavaguéra
Keyword(s):  
Charge Transfer ◽  
Finite Temperature ◽  
Temperature Behavior ◽  
Induced Charge ◽  
Theoretical Insight ◽  
Insight Into

Photo-Induced Charge Transfer on Pt/Bi2WO6 Composite Photocatalysts

2020 ◽  
Vol 20 (3) ◽  
pp. 1838-1844 ◽  
Author(s):  
Dong-Qing He ◽  
Hong-Cheng Liu ◽  
Qi Wang ◽  
Qian Yu ◽  
Jin-Ying Liu ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Charge Transfer ◽  
Separation Efficiency ◽  
Pt Nanoparticles ◽  
Transient Photovoltage ◽  
Composite Photocatalysts ◽  
Induced Charge ◽  
Average Size ◽  
Transfer Properties ◽  
Insight Into

Pt/Bi2WO6 composite photocatalysts were prepared by a facile photoreduction method. Pt nanoparticles with an average size of 5–8 nm were successfully deposited on the surface of Bi2WO6 microspheres and the photocatalytic activity of Bi2WO6 was greatly improved by Pt nanoparticles. The photo-induced charge transfer properties of samples were studied by means of surface photovoltage (SPV) and transient photovoltage (TPV) techniques, giving an insight into the intrinsic reasons of the improvement in photocatalytic activity. The SPV and TPV results revealed that the deposited Pt nanoparticles could trap photo-induced electrons and then largely enhance the separation efficiency of photo-induced charge carriers.

scholarly journals Electrochemical characterization of and theoretical insight into a series of 2D MOFs, [M(bipy)(C4O4)(H2O)2]·3H2O (M = Mn (1), Fe (2), Co (3) and Zn (4)), for chemical sensing applications

RSC Advances ◽  
2021 ◽  
Vol 11 (43) ◽  
pp. 26516-26522
Author(s):  
Yi-Ting Hsieh ◽  
Ssu-Chia Huang ◽  
Shih-I. Lu ◽  
Hsiao-Hsun Wang ◽  
Tsai-Wen Chang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Chemical Sensing ◽  
Electrochemical Characterization ◽  
Electrochemical Sensing ◽  
Metal Charge ◽  
Sensing Applications ◽  
Metal Charge Transfer ◽  
Theoretical Insight ◽  
Insight Into

Framework-to-metal charge transfer of the MOF materials results in enhancing electrochemical sensing ability to nitrofurazone.

Nitrogen-Enhanced Charge Transfer Efficacy on the Carbon Sheet: A Theoretical Insight Into the Adsorption of Anionic Dyes

2021 ◽  
Author(s):  
Mustapha Umar ◽  
Chidera C. Nnadiekwe ◽  
Ismail Abdulazeez ◽  
Khalid Alhooshani ◽  
Abdulaziz A. Al-Saadi
Keyword(s):  
Charge Transfer ◽  
Anionic Dyes ◽  
Carbon Sheet ◽  
Theoretical Insight ◽  
Insight Into

Cooperative Absorption-Induced Charge Transfer in a Solid

1990 ◽  
Author(s):  
Isidore Last ◽  
Thomas F. George
Keyword(s):  
Charge Transfer ◽  
Induced Charge

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.

Deep insight into the charge transfer interactions in 1,2,4,5-tetracyanobenzene-phenazine cocrystal

2021 ◽  
Author(s):  
Hongnan Wu ◽  
Yajing Sun ◽  
Lingjie Sun ◽  
Liwei Wang ◽  
Xiaotao Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Deep Insight ◽  
Insight Into
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