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3D-QSAR studies of the chemical modification of hydroxyl groups of biomass (cellulose, hemicelluloses and lignin) using quantum chemical descriptors
The models of Quantitative Structure-Activity Relationship (QSAR) are indeed useful for understanding the mechanism of chemical modification of wood by the method of acetylation. This study shows that the electrophile index ω in combination with other descriptors, namely LUMO energy, HOMO, hardness...
| 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/PMC6716080/ https://www.ncbi.nlm.nih.gov/pubmed/31485496 http://dx.doi.org/10.1016/j.heliyon.2019.e02173 |