Computational Chemistry in Asia

Wei, Guo-Wei; Soares, Thereza A.; Wahab, Habibah A.; Zhu, Feng

doi:10.1021/acs.jcim.2c01050

Cited by 1 publication

(2 citation statements)

References 27 publications

(33 reference statements)

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“…Many studies have indicated that theoretical computational chemistry is an effective method to explore reaction mechanisms and explain experimental phenomena. [15][16][17][18][19][20] To provide insights into the reaction mechanism, quantum chemical studies employing density functional theory (DFT) were carried out. We could speculate the possible intermediate in the molecular level, estimating the possibility of the reaction process and explaining the objective problems such as reaction selectivity, which provides a theoretical evidence for the research of this cycloaddition reaction and is anticipated to find potential in other cycloaddition reaction and related fields.…”

Section: Introductionmentioning

confidence: 99%

“…However, the instability of reactive intermediates and transition states was difficult to detect, resulting in lack specific mechanism and restricting the practical application of this reaction. Many studies have indicated that theoretical computational chemistry is an effective method to explore reaction mechanisms and explain experimental phenomena 15–20 . To provide insights into the reaction mechanism, quantum chemical studies employing density functional theory (DFT) were carried out.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Study on the synthesis mechanism of pyrazoles via [3+2] cycloaddition reaction of diazocarbonyl compounds with enones without leaving groups

Feng,

Meng,

et al. 2023

J of Physical Organic Chem

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On the basis of the density functional theory (DFT), the process of cycloaddition reaction of diazocarbonyl compounds with enones without leaving groups to obtain pyrazoles was proposed. First, the diazocarbonyl compounds reacted with enones to offer the intermediates by cycloaddition reaction, which was captured of hydrogen of the intermediate by the base to offer the nonaromatic pyrazole intermediate, which then give the final product by oxidation and isomerization in the air. This protocol corrected the reaction mechanism that was proposed in the experimental section. The negative correlation between the yields of products with the charges of ADCH at the C1 position of enones was also founded, which was consistent with the experimental results. The protocol could provide theoretical guidance for designing more efficient cycloaddition reaction.

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