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Interaction of thiourea and urea with maleimide: comparative theoretical DFT study
A gas-phase mechanism reaction of maleimide with urea or thiourea was studied by DFT method. A comparison between atomic charges, Fukui index evaluation and Frontier orbitals theory was carried out. The involvement of pre- and post-reactive complexes was examined as the reaction profiles are modelle...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6819788/ https://www.ncbi.nlm.nih.gov/pubmed/31687533 http://dx.doi.org/10.1016/j.heliyon.2019.e02330 |