Incorrect Shapes?

User 123567bbbe

22-07-2013 19:17:37

I must be missing something. Using MarvinSketch and viewing in 3d in MarvinSketch or in MarvinSpace, instead of a see-saw shape for SF4 I'm getting tetrahedral, instead of T-shape for ICl3 I'm getting Trigonal planar, I'm not getting a square pyramid for IF5, and not getting square planar for XeCl4.  Am I doing something wrong. I'm doing the Clean3D and this is working beautifully for other shapes, but not these. Thank you for your help!

ChemAxon 8b644e6bf4

25-07-2013 14:51:13

Dear Douglas,


 


Clean3D internally uses a modified Dreiding force field, and optionally MMFF94 as final optimization. These force fields are targeted for small drug-like molecules, the given structures are seemingly out of their scope.


 


Regards,


Gabor