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1 article(s) from Ginés, Irene

Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones

Manuel Pedrón,
Jana Sendra,
Irene Ginés,
Tomás Tejero,
Jose L. Vicario and
Pedro Merino

Beilstein J. Org. Chem. 2023, 19, 477–486, doi:10.3762/bjoc.19.37

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Graphical Abstract

Scheme 1: Experimental data (series a–d, k) and non-studied examples (series e–j) for transannular cycloaddit...

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Figure 1: Optimized (m062x/6-31G(d)) geometries for the transition structures of series a–f.

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Figure 2: Top: Cycloaddition of protonated hydrazones as inverse-demand reaction of cycloaddition of azomethi...

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Figure 3: Global electron density transfer (GEDT). Dashed black line indicates both TS.

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Figure 4: ELF analysis for the reaction of series b leading to a system 6-6. Black trace corresponds to IRC. ...

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Figure 5: Quantitative NCI analysis [36] for the reaction of series a–f leading to fused cyclohexanes. The result...

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Figure 6: (a) Transannular cycloadditons of compounds 1a–k. (b) Houk’s distortion model applied to the reacti...

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Scheme 2: Reaction with simple models.

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Published 20 Apr 2023

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