QM/MM Studies on Cyclodextrin-Alcohol Interaction |
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| Authors: | Kundan Baruah Sourab Sinha Swapnali Hazarika |
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| Affiliation: | 1. Department of Chemistry, Arya Vidyapeeth College, Guwahati-781016, Assam, India;2. Chemical Engineering Division, CSIR-North East Institute of Science and Technology, Jorhat-785006, Assam, India |
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| Abstract: | ![]()
The main objective of this study is to provide an insight into the interactions involved during adsorption of the alcohols on β-CD composite nanostructured membrane. Interactions between β-cyclodextrin (β-CD) and alcohols (methanol, ethanol and butanol) are studied using the QM/MM method. Magnitude of interaction energies show that the alcohols are adsorbed on the membrane. In addition, the thermochemical analysis suggests that the formation of these host-guest complexes is enthalpy driven. |
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| Keywords: | Cyclodextrin membrane QM/MM host-guest interaction interaction energy |
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