# 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

journal contribution

posted on 06.03.2020, 15:58 by Cleber P. A. AnconiParameters
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.