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...

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Detalles Bibliográficos
Autores principales: Elrhayam, Youssef, Elharfi, Ahmed
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Article
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

Internet

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

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