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Computational Study of a Model System of Enzyme-Mediated [4+2] Cycloaddition Reaction
A possible mechanistic pathway related to an enzyme-catalyzed [4+2] cycloaddition reac-tion was studied by theoretical calculations at density functional (B3LYP, O3LYP, M062X) and semiempirical levels (PM6-DH2, PM6) performed on a model system. The calculations were carried out for the key [4+2] cyc...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Public Library of Science
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4390235/ https://www.ncbi.nlm.nih.gov/pubmed/25853669 http://dx.doi.org/10.1371/journal.pone.0119984 |