On Fri, Apr 21, 2017 at 11:10 AM, Bruce Tattershall <
bruce.tattersh...@newcastle.ac.uk> wrote:
> Dear Bob
>
>
>
> The chirality calculation is clearly useful.
>
>
>
> I have tried it on my chiral phosphorus compounds, e.g. as in
>
> https://www.staff.ncl.ac.uk/bruce.tattershall/structs/bpthiq.php
>
> and it finds the chiral carbons in the organic ligands and successfully
> labels them (as R in this case),
>
> but it does not find the chirality of the phosphorus atoms to which they
> are attached.
>
>
It's a work in progress.
Limitations:
no parallel chirality paths
not processing inositols correctly
no lone-pair business
standard E/Z, R/S, r/s only; no allenes, no planar asymmetry
>
> I have no idea of how this works, but would it be possible to extend it
> easily to phosphorus chirality (for which
>
> one uses the same rules but counts the lone pair as lowest priority)?
>
>
Lone pairs wouldn't be too difficult to add, particularly if they are
limited to P and S. They are definitely in the IUPAC 2013 spec. I'd like to
add imine stereochemistry as well.
>
>
> When I first got into measuring NMR spectra of diastereomers of such
> compounds about 15 years ago,
>
> I found it very hard to get my inorganic chemist’s head around the
> chirality implications. It would
>
> have been very useful to have a tool to work it out for me.
>
>
>
> If you are going to elements other than carbon, then I guess that besides
> phosphorus, the inorganic
>
> chemist’s favourite, the chirality at silicon, germanium and arsenic could
> also be useful to people.
>
Silicon and ammonium are just like carbon, I think. As and P no problem.
Definitely not going to higher valencies any time soon.
Higher priorities are allenes and getting the darned inositol business
working correctly. But maybe P and S and As are so easy I should just do
them....
Bob
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