The use of the isokinetic relationship and molecular mechanics to investigate molecular interactions in inclusion complexes of cyclodextrins
作者： Wolfgang Linert , Liang-feng Han , Istvan Lukovits
DOI: 10.1016/0301-0104(89)80156-9
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摘要: Abstract The formation of 1:1 inclusion complexes α- and β-cyclodextrin with various compounds in aqueous medium has been investigated for the isokinetic behavior. included fall clearly into definite groups, showing that behavior, when based on proper statistical methods, can be used as a tool interpretation dissection different interaction reaction mechanisms similar chemical reactions. Theoretical free energies, enthalpies entropies are calculated using “rigid molecule approximation” molecular mechanics approach. results good agreement experimental values. orientations embedded guest molecules cyclodextrins obtained from calculations findings. classification explained terms energies.
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