ArticleJournal of molecular modeling2014
A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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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, 12 citations in OpenAlex.
- Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors?Journal of molecular modeling · 2018Article
- A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes.Journal of molecular modeling · 2017Article
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Authors and funding
5 authors at 3 institutions in 1 country.
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Abstract
The reaction mechanism of diastereoselective oxidative dearomatization by iodoxybenzoic acid of key compounds involved in the total synthesis of epicocconone analogs, which are efficient fluorophores with a wide range of applications in protein staining and separation, was studied using density functional theory. In particular, the conformational space was investigated, as was the role of the so-called hypervalent twist move, which is thought to be the rate-determining step. Both kinetic and thermodynamical aspects of the mechanism were considered from static and dynamic viewpoints, including solvent effects. The results were then rationalized using conceptual density functional theory and Bader's atoms-in-molecules framework, which demonstrated how complementary these two approaches are when studying organic chemistry reactions theoretically.
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