How to draw the structure of 1,1’-diacetyl ferrocene and how to optimize its structure in Avogadro 1.2.0?
I believe this to be a bug with Avogadro
Avogadro version:
Operating system and version:
Please upload files if appropriate here (or via file-sharing service like Dropbox or Pastebin)
I thought there was a ferrocene fragment in Avogadro 1.2, but it seems like it’s missing.
There does seem to be one version as a 3D SDF from the NIST WebBook.
In the upcoming 1.98 beta, there’s a new “template tool” for building inorganic complexes:
Click to insert the linear iron fragment.
Click on each hydrogen to insert the Cp rings to get ferrocene:
You can then switch to “functional groups” to add an acetyl ester and click where you want:
Here’s the example file.
I’d recommend using XTB to optimize inorganic complexes. Free, good quality, and fast.
