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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-08-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844019358335 |