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Título: | Radical coupling reactions of piceatannol and monolignols: A density functional theory study |
Autor: | Elder T.; Río Andrade, José Carlos del CSIC ORCID ; Ralph, John; Rencoret, Jorge CSIC ORCID; Kim, Hoon; Beckham, Gregg T. | Palabras clave: | Coniferyl alcohol Density functional theory (DFT) P-coumaryl alcohol Piceatannol Quinone methide Sinapyl alcohol Stilbene |
Fecha de publicación: | ago-2019 | Editor: | Elsevier | Citación: | Phytochemistry 164: 12-23 (2019) | Resumen: | Recent experimental work has revealed that the hydroxystilbene piceatannol can function as a monomeric unit in the lignification of palm fruit endocarp tissues. Results indicated that piceatannol homo-couples and cross-couples with monolignols through radical reactions and is integrally incorporated into the lignin polymer. The current work reports on the thermodynamics of the proposed reactions using density functional theory calculations. The results indicated that, in general, the energetics of both homo-coupling and cross-coupling are not dissimilar from those of the monolignol coupling, demonstrating the compatibility of piceatannol with the lignification process. Moreover, the DFT methods appear to predict the correct courses of post-coupling rearomatization reactions. © 2019 | Descripción: | 12 páginas.- 13 figuras.- 1 tabla.- 41 referencias.- Supporting information: Cartesian coordinates for low energy conformation of all compounds, optimized using M06-2X/6-311++G(d,p). | Versión del editor: | http://dx.doi.org/10.1016/j.phytochem.2019.04.003 | URI: | http://hdl.handle.net/10261/181779 | DOI: | 10.1016/j.phytochem.2019.04.003 | ISSN: | 0031-9422 |
Aparece en las colecciones: | (IRNAS) Artículos |
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