| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5412704 | Journal of Molecular Liquids | 2011 | 7 Pages |
Abstract
⺠Geometry optimizations of para-nitrobenzoic acid (PNBA)/β-cyclodextrin complex were carried out using MM+,PM3 and density function theory B3LYP/6-31G*. ⺠Calculations were performed upon the inclusion complexation of β-CD with neutral (PNBA1) and anionic (PNBA2) species of para-nitrobenzoic acid. ⺠The negative enthalpy changes calculated from the statistical thermodynamic calculation suggest that both the inclusion complexation is favored enthalpy-driven process.
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Physical and Theoretical Chemistry
Authors
Nouar Leila, Haiahem Sakina, Abdelazize Bouhadiba, Madi Fatiha, Lagrate Leila,