ArticleACS omega2025
Understanding 2-(Nitromethylene)hexahydropyrimidin-5-ol Reaction Processes and NMR Spectroscopy: A Theoretical and Experimental Investigation.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Ketene dithioacetals have significant applications in various fields, including natural products, pharmaceuticals, agrochemicals, and corrosion inhibitors. These compounds are highly valued for their reactivity and ability to participate in a wide range of organic syntheses. In this context, the reaction between 1,3-diaminopropan-2-ol and 1,1-bismethylsulfanyl-2-nitroethylene has been studied experimentally and theoretically by using density functional theory (DFT) calculations. A theoretical mechanism of formation of two possible products, 2-(nitromethylene)hexahydropyrimidin-5-ol (with a six-membered heterocycle) and (2-(nitromethylene)oxazolidin-5-yl)methanamine (with a five-membered heterocycle), is for the first time predicted. The present DFT results indicate that both mechanisms are exothermic, with energy barriers approximately 20 kcal/mol higher than those of the reactants. Among the two, the formation of 2-(nitromethylene)hexahydropyrimidin-5-ol is energetically more favorable. This compound was synthesized and analyzed by different experimental techniques (IR, nuclear magnetic resonance (NMR), and high-resolution mass spectrometry). The
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Registered trials
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