Quantum chemical investigations on hydrogen bonding interactions established in the inclusion complex β-cyclodextrin/benzocaine through the DFT, AIM and NBO approaches

Yahia, Hassina Attoui; Yahia, Ouassila Attoui; Khatmi, Djameleddine; Belghiche, Roubila; Bouzitouna, Amel

doi:10.1007/s10847-017-0753-1

Cited by 16 publications

(1 citation statement)

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“…One effective strategy, possible today due to the enormous processor capacity, consists of the analysis of several optimized starting arrangements through the use of a low-cost computational method before subjecting a representative spatial arrangement to the optimization through the application of a more robust and high-cost computation approach, as reported by Yahia and co-workers. 47 Within the Yahia and co-workers' contribution, 47 the modification of the distance of the center of the mass between the host and guest followed by a rotation along the axis of inclusion was responsible for the generation of several starting host−guest arrangements. Such associations were subjecting to unconstrained optimization in a low-cost computational method, the PM6.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Relative Position and Relative Rotation in Supramolecular Systems through the Analysis of the Principal Axes of Inertia: Ferrocene/Cucurbit[7]uril and Ferrocenyl Azide/β-Cyclodextrin Case Studies

Anconi

2020

ACS Omega

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Parameters comprising the relative position and relative rotation of molecules can be evaluated when the principal axes of inertia of the entities in a supramolecular association are employed as reference. Such information applies to the characterization and identification of experimental and theoretical nonbonded systems. The parameters are relevant to geometric comparison (for theory and experiment) and, for instance, to monitoring structures by theoretical simulations. This work introduces a software developed to obtain such parameters through the discussion of some intriguing host−guest systems, the ferrocene/cucurbit[7]uril and ferrocenyl azide/β-cyclodextrin. The ideas within this contribution naturally apply to the study of other nonbonded associations beyond host−guest chemistry. A modified version of the software discussed herein serves to obtain user-defined spatial arrangements for two nonbonded entities. Therefore, with a given geometry, for instance, from X-ray data, the parameters can be derived, and with the parameters, from a theoretical perspective, a spatial arrangement can be obtained.

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Section: ■ Results and Discussionmentioning

confidence: 99%