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Hilda Santillán-Vargas, José-Zeferino Ramírez, Jorge Garza and Rubicelia Vargas Density-functional-theory study of α-cyclodextrin inclusion complexes International Journal of Quantum Chemistry 112

Article first published online: 12 JUL 2012 | DOI: 10.1002/qua.24225

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Using the density functional theory it is shown how the electrostatic potential generated by a-cyclodextrin governs the behavior of its complexes. Some of these results are found to be in disagreement with those computed in precedence using semiempirical and the B3LYP//PM3 method.

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