The Inclusion Compounds of Thiourea and Selenourea
This project involved the x-ray structure determination of a set of seven
crystals with thiourea or selenourea as host moecules and camphor(+),
camphor(+/-), and two other similar multiple ring molecules as guests.
In all cases the guests were orientationally disordered resulting in the
apparent symmetry of a 23 site at the guest centres. Rigid body models were
used to determine the molecular orientations for six fold disorder in the
chiral cases, and twelve fold disorder in the racemic cases.
The following two diagrams are slices down the hosts channels os the
thiourea/camphor(+) structure showing the effect of guest disorder on the
electron densities calculated from x-ray diffraction data, and refined
atomic and molecular positions.
Contour map of Electron Density Plots.
Mathematica surface plot of Electron Density Plots.
This work was done by
Brian Craig Taverner
towards an MSc in Chemistry under
Dr. Demi Levendis.