Two adsorption complexes between pyrrole and alkaline T6zeolite clusters were studied theoretically using DFT method. Results show that at B3LYP/6-311+G**//B3LYP/6-31G* the oxygen atoms in LiT6are, in average, more charged than in CsT6. The cation-π complex is more stable than the complex possessing a hydrogen bond between T6clusters and pyrrole. Correlations between alkaline cation hardness and ΔHadsorption(kcal/mol) showed a linear correlation for both complexes, indicating that the driving force for pyrrole adsorption is cation hardness. © 2003 Elsevier Ltd. All rights reserved.
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