These slides present a walkthough of performing a Percent Buried Volume (%Vbur) calculation. The %Vbur is a measurement of the bulk of a ligand coordinated to a transiton metal. The calculation uses the crystal structure of a compound to determine how much space a ligand occupies. It does this by placing the metal at the center of a sphere and then calculates the volume of that sphere occupied by the ligand. Originally developed for N-heterocyclic carbene (NHC) ligands, it has also been applied to mono- and bidentate phosphines.
|Updated 5 slides||296.5 KB|
|Original 5 slides for the older version of the site||362.98 KB|
|Videos for original 5 slides||4.36 MB|
This presentation was a step-by-step guide to performing a %Vbur calculation using a crystal structure from the literature. With the newer graphical version of the site that information is no longer useful. However, the 5 slides should give you the backgrounded needed to understand what this calculation is all about.
The SambVca software will either report a %Vbur value or it will not. The value will only be reported if the data is in the correct format and if the proper information is input. The recommendation would be to try the calculation of some of the Au(PR3)Cl compounds reported by Nolan to determine if calculation has been mastered.
One honor's thesis student has been successful at calculating %Vbur values.