Solvent effects on n-phthaloyl chitosan polymer: prediction of solubility in different solvents using theoretical calculations
The theoretical calculations for different solvents in the gas phase have been evaluated by semi-empirical using (PM3) method and ab initio calculations using both HF/3-21G and DFT/B3LYP/3-21G methods. The physical properties of these solvents were compared between them to choose the best solvent to...
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| Format: | Article |
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2011
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