A Theoretical and Experimental Study on Esterification of Citric Acid with the Primary Alcohols and the Hydroxyl Groups of Cellulose Chain (n = 1-2) in Parched Condition
Esterification of citric acid (CA) with the primary alcohols and the hydroxyl groups of cellulose chain (n = 1-2) in parched condition were investigated by using density functional theory (DFT) method and a two-layer ONIOM approach. Geometry and energy of reactants, products, and transition state (T...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2020-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2020/8825456 |