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2000•Journal of Molecular Structure THEOCHEMOpen access

PM3 studies on the complexation of α-cyclodextrin with benzaldehyde and acetophenone

Lei Liu, Xiaosong Li, Ke‐Sheng Song, Qing‐Xiang Guo

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Abstract

PM3 was applied to the complexation of α-cyclodextrin with benzaldehyde and acetophenone satisfactorily. The results, in agreement with the experimental observations, suggest that the orientation in which the substituent groups of the guest compounds located near the secondary hydroxyls of the α-cyclodextrin cavity was favorable in energy for both α-cyclodextrin–benzaldehyde and α-cyclodextrin–acetophenone complexes.

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What this paper is about

PM3 was applied to the complexation of α-cyclodextrin with benzaldehyde and acetophenone satisfactorily. The results, in agreement with the experimental observations, suggest that the orientation in which the substituent groups of the guest compounds located near the secondary hydroxyls of the α-cyclodextrin cavity was favorable in energy for both α-cyclodextrin–benzaldehyde and α-cyclodextrin–acetophenone complexes.

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Available abstract

PM3 was applied to the complexation of α-cyclodextrin with benzaldehyde and acetophenone satisfactorily. The results, in agreement with the experimental observations, suggest that the orientation in which the substituent groups of the guest compounds located near the secondary hydroxyls of the α-cyclodextrin cavity was favorable in energy for both α-cyclodextrin–benzaldehyde and α-cyclodextrin–acetophenone complexes.

Key concepts: Acetophenone, Benzaldehyde, Cyclodextrin, Chemistry, Substituent, Medicinal chemistry, Organic chemistry, Catalysis

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