hydrogenation moving atoms unnecessarily

User 870ab5b546

21-09-2009 21:36:19

Please see the attached figures before and after adding explicit H atoms.  Note how long the Cp-Fe and allyl-Pd bonds become.  There is no need to move these atoms so dramatically.

ChemAxon 25dcd765a3

22-09-2009 09:14:36

Hi Bob,


I guess the best solution would be to keep the position of the coordinate bond even after adding explicit Hydrogens to the structure.


That is what you would expect?


Andras

User 870ab5b546

22-09-2009 12:39:38

Yes.  If the H ends up too close to the metal, move the H, not the metal.

ChemAxon 25dcd765a3

22-09-2009 12:41:24

OK!


Thnak you for the report.


I'll fix it and drop a message when it is ready.

ChemAxon 25dcd765a3

03-11-2009 11:15:15

Fix will appear in Marvin 5.3.


Andras