QM/MM Studies on Cyclodextrin-Alcohol Interaction |
| |
| Authors: | Kundan Baruah Sourab Sinha Swapnali Hazarika |
| |
| Institution: | 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 |
| |
| 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. |
| |
| Keywords: | Cyclodextrin membrane QM/MM host-guest interaction interaction energy |
|
|
