Capacity of small molecules to form β-cyclodextrin inclusion complexes

Stereochemical features of the physisorption of linear molecules in β-cyclodextrin

“…Since we are dealing with a conical continuum geometry, for every plane Z = constant, the potential energy is the same for points and the inclusion complex configuration, as in previous work [20][21][22]. The curve joining the minimum potential energy for every plane Z = constant defines the penetration potential, which describes the variation in interaction energy when its path through the …”

“…In previous work, we proposed a model for the interaction energy between β-CD and guest molecules of different structure and size [20][21][22] 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 F o r P e e r R e v i e w O n l y 5 where the parameter ε governs the strength of the interaction and σ defines a length scale, or two pairs ( ) 1 1 2 2 , ; , σ ε σ ε [21]. The penetration potential is different in both cases, a well potential was found for the former, whereas the latter presented the two minima inside the cavity, separated by a potential barrier deriving from a rotation of the linear molecule.…”

Theoretical study of the separation of valine enantiomers by β-cyclodextrin with different solvents: a molecular mechanics and dynamics simulation

“…27 This programme has been used to study the inclusion complex formation of different types of guests in b-CD. 24,25 The elution order is determined in MD by calculating DF = F L À F D , where F is the binding free energy in the simulation for each enantiomer. [28][29][30] The value of F is related to the movements of the enantiomers in the trajectories, so that the interaction energy results from the guest centre of mass position and orientation.…”

Investigation on surface activity of cyclodextrins grafting cellulose beads through phenolphthalein probe molecule

“…Now, however, only β‐cyclodextrin (β‐CD) and its derivatives have been widely developed in industry, due to the proper inside cavity and lower production cost 2. A lot of literature has proved that some molecules, such as organic molecules (ions), inorganic molecules (ions), transition metal complexes, metallorganics, biomolecules, even inert gases, can be easily combined with CDs 3–7. The binding mechanisms are attributed to chemical bonds or weak intermolecular force, and the later interaction forms large numbers of cyclodextrin supramolecules with distinct structures and properties 8–10…”