The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study

Herein, the chemoselectivity of the multicomponent domino Knoevenagel/ Diels–Alder reaction is investigated in terms of theoretical calculations. The structures of reagents, transition states, intermediates and products are optimized at the M062X/6-31+G(d,p) level of theory. The reaction mechanism i...
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Autor*in:	Attarbashi Mina [verfasserIn] Zabarjad Shiraz Nader [verfasserIn] Samadizadeh Marjaneh [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	theoretical study cycloaddition condensation reaction cascade reaction

Übergeordnetes Werk:	In: Journal of the Serbian Chemical Society - Serbian Chemical Society, 2017, 86(2021), 11, Seite 1053-1065
Übergeordnetes Werk:	volume:86 ; year:2021 ; number:11 ; pages:1053-1065

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc Journal toc

DOI / URN:	10.2298/JSC210119066A

Katalog-ID:	DOAJ018607322

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author	Attarbashi Mina
spellingShingle	Attarbashi Mina misc QD1-999 misc theoretical study misc cycloaddition misc condensation reaction misc cascade reaction misc Chemistry The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study
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topic_title	QD1-999 The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study theoretical study cycloaddition condensation reaction cascade reaction
topic	misc QD1-999 misc theoretical study misc cycloaddition misc condensation reaction misc cascade reaction misc Chemistry
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title	The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study
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title_full	The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study
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title_sort	evaluation of chemoselectivity in multicomponent domino knoevenagel/diels-alder reaction: a dft study
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title_auth	The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study
abstract	Herein, the chemoselectivity of the multicomponent domino Knoevenagel/ Diels–Alder reaction is investigated in terms of theoretical calculations. The structures of reagents, transition states, intermediates and products are optimized at the M062X/6-31+G(d,p) level of theory. The reaction mechanism involves processes of bond rotation, isomerization, asymmetric cycloaddition, acid–base and nucleophile–electrophile competitions, which are studied for the purpose of delivering a clear information of the mechanism in terms of chemoselectivity considerations. Accordingly, the chemoselectivity of the reaction is controlled by the releasing acetone during the decomposition of Meldrum acid in the presence of methanol and L-proline (G# = 61.45 kcal** mol-1). Comparing calculated results (gas and solvent phase) with the experimental ones showed that using these reagents are the kinetical favourite path for the chemoselective multicomponent cascade Knoevenagel/Diels–Alder reaction to produce the predominant product (<95 %). The results suggest that the creation of cis-spiro cyclohexanone is the predominant chemoselective product under kinetic control of the desired enone.
abstractGer	Herein, the chemoselectivity of the multicomponent domino Knoevenagel/ Diels–Alder reaction is investigated in terms of theoretical calculations. The structures of reagents, transition states, intermediates and products are optimized at the M062X/6-31+G(d,p) level of theory. The reaction mechanism involves processes of bond rotation, isomerization, asymmetric cycloaddition, acid–base and nucleophile–electrophile competitions, which are studied for the purpose of delivering a clear information of the mechanism in terms of chemoselectivity considerations. Accordingly, the chemoselectivity of the reaction is controlled by the releasing acetone during the decomposition of Meldrum acid in the presence of methanol and L-proline (G# = 61.45 kcal** mol-1). Comparing calculated results (gas and solvent phase) with the experimental ones showed that using these reagents are the kinetical favourite path for the chemoselective multicomponent cascade Knoevenagel/Diels–Alder reaction to produce the predominant product (<95 %). The results suggest that the creation of cis-spiro cyclohexanone is the predominant chemoselective product under kinetic control of the desired enone.
abstract_unstemmed	Herein, the chemoselectivity of the multicomponent domino Knoevenagel/ Diels–Alder reaction is investigated in terms of theoretical calculations. The structures of reagents, transition states, intermediates and products are optimized at the M062X/6-31+G(d,p) level of theory. The reaction mechanism involves processes of bond rotation, isomerization, asymmetric cycloaddition, acid–base and nucleophile–electrophile competitions, which are studied for the purpose of delivering a clear information of the mechanism in terms of chemoselectivity considerations. Accordingly, the chemoselectivity of the reaction is controlled by the releasing acetone during the decomposition of Meldrum acid in the presence of methanol and L-proline (G# = 61.45 kcal** mol-1). Comparing calculated results (gas and solvent phase) with the experimental ones showed that using these reagents are the kinetical favourite path for the chemoselective multicomponent cascade Knoevenagel/Diels–Alder reaction to produce the predominant product (<95 %). The results suggest that the creation of cis-spiro cyclohexanone is the predominant chemoselective product under kinetic control of the desired enone.
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title_short	The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study
url	https://doi.org/10.2298/JSC210119066A https://doaj.org/article/a9b6d897252342dc8f5c5cef8fc4162f http://www.doiserbia.nb.rs/img/doi/0352-5139/2021/0352-51392100066A.pdf https://doaj.org/toc/0352-5139 https://doaj.org/toc/1820-7421
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up_date	2024-07-03T18:52:59.979Z
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The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels-Alder reaction: A DFT study

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