#pb
2 messages in this thread
I am looking for some specific answers and I don't know if you've gotten the
other messages:
1) how do I pi bond an olefin to a substituted dicyclopentadienyl titanocene
metal center that has an attached growing polymer chain (I want to do a
rotational study on the olefin using the excel macro to determine the optimum
config.)….
more later…..
Larry,
> how do I pi bond an olefin to a titanocene…
Really the only way is to sigma bond to each carbon of the olefin: HyperChem
does not have dummy atoms that you could place at the centre of the bond.
If this increases the number of bonds past twelve (the maximum) you may want to
think of disconnecting the cyclopentadienyl rings from the metal.
The consequences of doing this depend on your calculations. If you are doing
semi-empirical calculations, then bonding information is not used (the molecule
is just a bunch of nuclei and electrons). If you are doing molecular mechanics
calculations on the whole system, then the energy and structure will be
affected. If you leave the metal centre and rings fixed during the
optimizations (by not having them selected) then they won't move, so the
structure will be unaffected.