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Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations

The electronic structure and reactivity of 22 isorhodanine (IsRd) derivatives in the Diels–Alder reaction with dimethyl maleate (DMm) were investigated under two different environments (gas phase and continuous solvent [Formula: see text]), using free Gibbs activation energy, free Gibbs reaction ene...

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Detalles Bibliográficos
Autores principales:	Michalski, Michal, Berski, Slawomir
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10004983/ https://www.ncbi.nlm.nih.gov/pubmed/36903606 http://dx.doi.org/10.3390/molecules28052360

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