Orbital - Vol. 1 No. 1 - January-March 2009
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Molecular modeling study of para amino benzoic acids recognition by β-cyclodextrin

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  • Madi Fatiha,
  • Khatmi Djameleddine,
  • largate Leila
Madi Fatiha
Faculty of Science, Chemistry Department Guelma’s University
Khatmi Djameleddine
Faculty of Science, Chemistry Department Guelma’s University
largate Leila
Faculty of Science, Chemistry Department Guelma’s University
Published December 29, 2008
Keywords
  • PABA, cyclodextrin, inclusion complex, PM3, AM1, B3LYP/6-31G*
How to Cite
(1)
Fatiha, M.; Djameleddine, K.; Leila, largate. Molecular Modeling Study of Para Amino Benzoic Acids Recognition by β-Cyclodextrin. Orbital: Electron. J. Chem. 2008, 1, 26-37.

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Abstract

AM1 and PM3 methods were applied to investigate equilibrium geometries of inclusion complexes formed between ß-CD and neutral, anionic and cationic species of PABA (Para amino benzoic acid). ß-CD can bind to these three species (two possible orientations A or B) with negative binding energy, where the preference between A and B orientation of each PABA species is due to H-bond interaction. Finally, the HOMO and LUMO energies of each complex were calculated and compared.

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