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Quantum mechanical study of the inclusion process of adamantanol isomers by l -tryptophan-modified-β-cyclodextrin

✍ Scribed by Castro, E. A.; Barbiric, D. A. J.; Nascimento, C. S.; De Almeida, W. B.; Dos Santos, H. F.; Coscarello, E.


Book ID
120243879
Publisher
Taylor and Francis Group
Year
2006
Tongue
English
Weight
377 KB
Volume
32
Category
Article
ISSN
0892-7022

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The inclusion processes of a,b-cyclodextrins (a,b-CDs) with 2-phenyl-1,3-dioxolane (d), its dihydrate (e) and tetrahydrate (f) have been investigated using PM3, B3LYP and ONIOM2 methods. Solvent effects on the inclusion processes have been corrected using Onsager continuum solvation model combining