Reply to “Comment on ‘Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1State:  A Theoretical Insight into Its Photophysics' ” (J.Phys.Chem.A2000,104, 8424)

2001 ◽  
Vol 105 (30) ◽  
pp. 7317-7320 ◽  
Author(s):  
J. A. Organero ◽  
A. Vargas Diaz ◽  
M. Moreno ◽  
L. Santos ◽  
A. Douhal
Keyword(s):  
Proton Transfer ◽  
Rotational Motion ◽  
Photoinduced Proton Transfer ◽  
Theoretical Insight ◽  
Insight Into

Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphthone in the S1State:  A Theoretical Insight into Its Photophysics

2000 ◽  
Vol 104 (36) ◽  
pp. 8424-8431 ◽  
Author(s):  
Juan Angel Organero ◽  
Miquel Moreno ◽  
Lucía Santos ◽  
José Maria Lluch ◽  
Abderrazzak Douhal
Keyword(s):  
Proton Transfer ◽  
Rotational Motion ◽  
Photoinduced Proton Transfer ◽  
Theoretical Insight ◽  
Insight Into

A theoretical insight into the internal H-bond and related rotational motion and proton transfer processes of 1-hydroxy-2-acetonaphthone in the S0 state

2000 ◽  
Vol 328 (1-2) ◽  
pp. 83-89 ◽  
Author(s):  
Juan Angel Organero ◽  
Irene Garcı́a-Ochoa ◽  
Miquel Moreno ◽  
José Maria Lluch ◽  
Lucı́a Santos ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Rotational Motion ◽  
Transfer Processes ◽  
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.

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