| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1867782 | Physics Letters A | 2008 | 6 Pages |
Abstract
We investigate the geometry and electronic structure for complexes of α-cyclodextrin with butylparaben using DFT and Hartree-Fock calculations. The effect of solvent is explicitly taken into account. A Morokuma-Kiatura analysis of the bond energy is performed. We emphasize the role of the water, by pointing out the changes in the solvent's electronic structure for different docking geometries.
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Physical Sciences and Engineering
Physics and Astronomy
Physics and Astronomy (General)
Authors
Diana Bogdan,